(3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine

C155H208N20O20 — CID 159313403

IUPAC(3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine
SMILESC.C=C(NCc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)cc1)NCc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)cc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)O)N2C1=O.Cc1ccc([C@@H](N)c2ccccc2)cc1.Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N32)c2ccccc2)cc1.Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N32)c2ccccc2)cc1
InChIInChI=1S/C60H78N10O6.C34H46N4O5.C30H39N3O4.C16H26N2O5.C14H15N.CH4/c1-38(61-4)55(71)65-49-22-14-12-20-47-32-34-51(69(47)59(49)75)57(73)67-53(43-16-8-6-9-17-43)45-28-24-41(25-29-45)36-63-40(3)64-37-42-26-30-46(31-27-42)54(44-18-10-7-11-19-44)68-58(74)52-35-33-48-21-13-15-23-50(60(76)70(48)52)66-56(72)39(2)62-5;1-22-16-18-25(19-17-22)29(24-12-8-7-9-13-24)36-31(40)28-21-20-26-14-10-11-15-27(32(41)38(26)28)35-30(39)23(2)37(6)33(42)43-34(3,4)5;1-20-14-16-22(17-15-20)26(21-10-6-5-7-11-21)32-27(34)25-19-18-23-12-8-9-13-24(28(35)33(23)25)31-29(36)37-30(2,3)4;1-16(2,3)23-15(22)17-11-7-5-4-6-10-8-9-12(14(20)21)18(10)13(11)19;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;/h6-11,16-19,24-31,38-39,47-54,61-64H,3,12-15,20-23,32-37H2,1-2,4-5H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74);7-9,12-13,16-19,23,26-29H,10-11,14-15,20-21H2,1-6H3,(H,35,39)(H,36,40);5-7,10-11,14-17,23-26H,8-9,12-13,18-19H2,1-4H3,(H,31,36)(H,32,34);10-12H,4-9H2,1-3H3,(H,17,22)(H,20,21);2-10,14H,15H2,1H3;1H4/t38-,39-,47-,48-,49-,50-,51-,52-,53-,54-;23-,26-,27-,28-,29-;23-,24-,25-,26-;10-,11-,12-;14-;/m00000./s1
InChIKeyLCVHNKPULDVSKB-VPQDLNFNSA-N
MW2671.49 g/mol
LogP20.98
Rot. Bonds36

About (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine

(3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine (PubChem CID 159313403) has the molecular formula C155H208N20O20 and a molecular weight of 2671.49 g/mol. Its IUPAC name is (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine.

Molecular Properties

Compound Name(3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine
PubChem CID159313403
Molecular FormulaC155H208N20O20
Molecular Weight2671.49 g/mol
Exact Mass2669.59
IUPAC Name(3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine
SMILESC.C=C(NCc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)cc1)NCc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)cc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)O)N2C1=O.Cc1ccc([C@@H](N)c2ccccc2)cc1.Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N32)c2ccccc2)cc1.Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N32)c2ccccc2)cc1
InChIInChI=1S/C60H78N10O6.C34H46N4O5.C30H39N3O4.C16H26N2O5.C14H15N.CH4/c1-38(61-4)55(71)65-49-22-14-12-20-47-32-34-51(69(47)59(49)75)57(73)67-53(43-16-8-6-9-17-43)45-28-24-41(25-29-45)36-63-40(3)64-37-42-26-30-46(31-27-42)54(44-18-10-7-11-19-44)68-58(74)52-35-33-48-21-13-15-23-50(60(76)70(48)52)66-56(72)39(2)62-5;1-22-16-18-25(19-17-22)29(24-12-8-7-9-13-24)36-31(40)28-21-20-26-14-10-11-15-27(32(41)38(26)28)35-30(39)23(2)37(6)33(42)43-34(3,4)5;1-20-14-16-22(17-15-20)26(21-10-6-5-7-11-21)32-27(34)25-19-18-23-12-8-9-13-24(28(35)33(23)25)31-29(36)37-30(2,3)4;1-16(2,3)23-15(22)17-11-7-5-4-6-10-8-9-12(14(20)21)18(10)13(11)19;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;/h6-11,16-19,24-31,38-39,47-54,61-64H,3,12-15,20-23,32-37H2,1-2,4-5H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74);7-9,12-13,16-19,23,26-29H,10-11,14-15,20-21H2,1-6H3,(H,35,39)(H,36,40);5-7,10-11,14-17,23-26H,8-9,12-13,18-19H2,1-4H3,(H,31,36)(H,32,34);10-12H,4-9H2,1-3H3,(H,17,22)(H,20,21);2-10,14H,15H2,1H3;1H4/t38-,39-,47-,48-,49-,50-,51-,52-,53-,54-;23-,26-,27-,28-,29-;23-,24-,25-,26-;10-,11-,12-;14-;/m00000./s1
InChIKeyLCVHNKPULDVSKB-VPQDLNFNSA-N
XLogP20.98
TPSA522.89 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002671.49
LogP ≤ 520.98
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-(4-azidobutyl)phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 53239496
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
tert-butyl N-[(2R)-1-[[(5S,8S,10aR)-8-[(4-bromophenyl)methylcarbamoyl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 163203451
6-[[(2R)-2-(methylamino)propanoyl]amino]-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 134579296
tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 53239497
(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[4-[4-[4-[4-[(S)-[[(6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;hydrochloride
CID 156898288
(3S,6S,10aS)-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 67990726
(3S,6S,10aS)-N-[(S)-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxy]butoxy]ethyl]triazol-4-yl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 53239064
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24955434
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;hydrochloride
CID 162332285
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1,5-dioxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 156858925

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine?
The IUPAC name of (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine (CID 159313403) is (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine.
What is the SMILES notation for (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine?
The canonical SMILES for (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine is C.C=C(NCc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)cc1)NCc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N32)c2ccccc2)cc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)O)N2C1=O.Cc1ccc([C@@H](N)c2ccccc2)cc1.Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N32)c2ccccc2)cc1.Cc1ccc([C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N32)c2ccccc2)cc1.
What is the InChIKey of (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine?
The InChIKey is LCVHNKPULDVSKB-VPQDLNFNSA-N. The full InChI is InChI=1S/C60H78N10O6.C34H46N4O5.C30H39N3O4.C16H26N2O5.C14H15N.CH4/c1-38(61-4)55(71)65-49-22-14-12-20-47-32-34-51(69(47)59(49)75)57(73)67-53(43-16-8-6-9-17-43)45-28-24-41(25-29-45)36-63-40(3)64-37-42-26-30-46(31-27-42)54(44-18-10-7-11-19-44)68-58(74)52-35-33-48-21-13-15-23-50(60(76)70(48)52)66-56(72)39(2)62-5;1-22-16-18-25(19-17-22)29(24-12-8-7-9-13-24)36-31(40)28-21-20-26-14-10-11-15-27(32(41)38(26)28)35-30(39)23(2)37(6)33(42)43-34(3,4)5;1-20-14-16-22(17-15-20)26(21-10-6-5-7-11-21)32-27(34)25-19-18-23-12-8-9-13-24(28(35)33(23)25)31-29(36)37-30(2,3)4;1-16(2,3)23-15(22)17-11-7-5-4-6-10-8-9-12(14(20)21)18(10)13(11)19;1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;/h6-11,16-19,24-31,38-39,47-54,61-64H,3,12-15,20-23,32-37H2,1-2,4-5H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74);7-9,12-13,16-19,23,26-29H,10-11,14-15,20-21H2,1-6H3,(H,35,39)(H,36,40);5-7,10-11,14-17,23-26H,8-9,12-13,18-19H2,1-4H3,(H,31,36)(H,32,34);10-12H,4-9H2,1-3H3,(H,17,22)(H,20,21);2-10,14H,15H2,1H3;1H4/t38-,39-,47-,48-,49-,50-,51-,52-,53-,54-;23-,26-,27-,28-,29-;23-,24-,25-,26-;10-,11-,12-;14-;/m00000./s1.
What are the key properties of (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine?
(3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine has a molecular weight of 2671.49 g/mol, XLogP of 20.98, 36 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-[(S)-[4-[[1-[[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]methylamino]ethenylamino]methyl]phenyl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide;(3S,6S,10aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid;tert-butyl N-[(2S)-1-[[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(3S,6S,10aS)-3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamate;methane;(S)-(4-methylphenyl)-phenylmethanamine is sourced from PubChem (CID 159313403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).