(2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

C160H200N14O15 — CID 160778559

IUPAC(2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESC=CC[C@H]1CC[C@@H](CC2=CCc3ccccc32)N1C(=O)[C@@H](C)CC=C.CC(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](CC3=C(c4[nH]c5ccccc5c4C[C@@H]4CC[C@@H]5CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N54)Cc4ccccc43)N2C1=O.C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.C[C@H]1CCCC[C@H]2CCC(CC3=CCc4ccccc43)N2C1=O.C[C@H]1CCCC[C@H]2CC[C@@H](CC3=C(c4[nH]c5ccccc5c4C[C@@H]4CC[C@@H]5CCCC[C@H](NCC(=O)c6ccccc6)C(=O)N54)Cc4ccccc43)N2C1=O
InChIInChI=1S/C48H56N4O3.C47H63N7O4.C23H29NO.C21H27NO.C12H15NO4.C9H10O2/c1-31-13-5-7-17-34-23-25-36(51(34)47(31)54)28-40-38-19-9-6-16-33(38)27-41(40)46-42(39-20-10-12-21-43(39)50-46)29-37-26-24-35-18-8-11-22-44(48(55)52(35)37)49-30-45(53)32-14-3-2-4-15-32;1-28(48-3)44(55)51-41-19-10-6-14-31-21-23-33(53(31)46(41)57)26-37-35-16-8-5-13-30(35)25-38(37)43-39(36-17-9-12-18-40(36)50-43)27-34-24-22-32-15-7-11-20-42(47(58)54(32)34)52-45(56)29(2)49-4;1-4-8-17(3)23(25)24-20(9-5-2)14-15-21(24)16-19-13-12-18-10-6-7-11-22(18)19;1-15-6-2-4-8-18-12-13-19(22(18)21(15)23)14-17-11-10-16-7-3-5-9-20(16)17;1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10;1-8(10)11-7-9-5-3-2-4-6-9/h2-4,6,9-10,12,14-16,19-21,31,34-37,44,49-50H,5,7-8,11,13,17-18,22-30H2,1H3;5,8-9,12-13,16-18,28-29,31-34,41-42,48-50H,6-7,10-11,14-15,19-27H2,1-4H3,(H,51,55)(H,52,56);4-7,10-11,13,17,20-21H,1-2,8-9,12,14-16H2,3H3;3,5,7,9,11,15,18-19H,2,4,6,8,10,12-14H2,1H3;3-7,9H,8H2,1-2H3,(H,14,15);2-6H,7H2,1H3/t31-,34-,35-,36-,37-,44-;28-,29-,31-,32-,33-,34-,41-,42-;17-,20-,21-;15-,18-,19?;9-;/m00000./s1
InChIKeySAGSZIHWADJWDS-SWTLFFHJSA-N
MW2559.44 g/mol
LogP27.76
Rot. Bonds35

About (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

(2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 160778559) has the molecular formula C160H200N14O15 and a molecular weight of 2559.44 g/mol. Its IUPAC name is (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID160778559
Molecular FormulaC160H200N14O15
Molecular Weight2559.44 g/mol
Exact Mass2557.53
IUPAC Name(2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESC=CC[C@H]1CC[C@@H](CC2=CCc3ccccc32)N1C(=O)[C@@H](C)CC=C.CC(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](CC3=C(c4[nH]c5ccccc5c4C[C@@H]4CC[C@@H]5CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N54)Cc4ccccc43)N2C1=O.C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.C[C@H]1CCCC[C@H]2CCC(CC3=CCc4ccccc43)N2C1=O.C[C@H]1CCCC[C@H]2CC[C@@H](CC3=C(c4[nH]c5ccccc5c4C[C@@H]4CC[C@@H]5CCCC[C@H](NCC(=O)c6ccccc6)C(=O)N54)Cc4ccccc43)N2C1=O
InChIInChI=1S/C48H56N4O3.C47H63N7O4.C23H29NO.C21H27NO.C12H15NO4.C9H10O2/c1-31-13-5-7-17-34-23-25-36(51(34)47(31)54)28-40-38-19-9-6-16-33(38)27-41(40)46-42(39-20-10-12-21-43(39)50-46)29-37-26-24-35-18-8-11-22-44(48(55)52(35)37)49-30-45(53)32-14-3-2-4-15-32;1-28(48-3)44(55)51-41-19-10-6-14-31-21-23-33(53(31)46(41)57)26-37-35-16-8-5-13-30(35)25-38(37)43-39(36-17-9-12-18-40(36)50-43)27-34-24-22-32-15-7-11-20-42(47(58)54(32)34)52-45(56)29(2)49-4;1-4-8-17(3)23(25)24-20(9-5-2)14-15-21(24)16-19-13-12-18-10-6-7-11-22(18)19;1-15-6-2-4-8-18-12-13-19(22(18)21(15)23)14-17-11-10-16-7-3-5-9-20(16)17;1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10;1-8(10)11-7-9-5-3-2-4-6-9/h2-4,6,9-10,12,14-16,19-21,31,34-37,44,49-50H,5,7-8,11,13,17-18,22-30H2,1H3;5,8-9,12-13,16-18,28-29,31-34,41-42,48-50H,6-7,10-11,14-15,19-27H2,1-4H3,(H,51,55)(H,52,56);4-7,10-11,13,17,20-21H,1-2,8-9,12,14-16H2,3H3;3,5,7,9,11,15,18-19H,2,4,6,8,10,12-14H2,1H3;3-7,9H,8H2,1-2H3,(H,14,15);2-6H,7H2,1H3/t31-,34-,35-,36-,37-,44-;28-,29-,31-,32-,33-,34-,41-,42-;17-,20-,21-;15-,18-,19?;9-;/m00000./s1
InChIKeySAGSZIHWADJWDS-SWTLFFHJSA-N
XLogP27.76
TPSA357.94 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002559.44
LogP ≤ 527.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 160778559) is (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is C=CC[C@H]1CC[C@@H](CC2=CCc3ccccc32)N1C(=O)[C@@H](C)CC=C.CC(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](CC3=C(c4[nH]c5ccccc5c4C[C@@H]4CC[C@@H]5CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N54)Cc4ccccc43)N2C1=O.C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.C[C@H]1CCCC[C@H]2CCC(CC3=CCc4ccccc43)N2C1=O.C[C@H]1CCCC[C@H]2CC[C@@H](CC3=C(c4[nH]c5ccccc5c4C[C@@H]4CC[C@@H]5CCCC[C@H](NCC(=O)c6ccccc6)C(=O)N54)Cc4ccccc43)N2C1=O.
What is the InChIKey of (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is SAGSZIHWADJWDS-SWTLFFHJSA-N. The full InChI is InChI=1S/C48H56N4O3.C47H63N7O4.C23H29NO.C21H27NO.C12H15NO4.C9H10O2/c1-31-13-5-7-17-34-23-25-36(51(34)47(31)54)28-40-38-19-9-6-16-33(38)27-41(40)46-42(39-20-10-12-21-43(39)50-46)29-37-26-24-35-18-8-11-22-44(48(55)52(35)37)49-30-45(53)32-14-3-2-4-15-32;1-28(48-3)44(55)51-41-19-10-6-14-31-21-23-33(53(31)46(41)57)26-37-35-16-8-5-13-30(35)25-38(37)43-39(36-17-9-12-18-40(36)50-43)27-34-24-22-32-15-7-11-20-42(47(58)54(32)34)52-45(56)29(2)49-4;1-4-8-17(3)23(25)24-20(9-5-2)14-15-21(24)16-19-13-12-18-10-6-7-11-22(18)19;1-15-6-2-4-8-18-12-13-19(22(18)21(15)23)14-17-11-10-16-7-3-5-9-20(16)17;1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10;1-8(10)11-7-9-5-3-2-4-6-9/h2-4,6,9-10,12,14-16,19-21,31,34-37,44,49-50H,5,7-8,11,13,17-18,22-30H2,1H3;5,8-9,12-13,16-18,28-29,31-34,41-42,48-50H,6-7,10-11,14-15,19-27H2,1-4H3,(H,51,55)(H,52,56);4-7,10-11,13,17,20-21H,1-2,8-9,12,14-16H2,3H3;3,5,7,9,11,15,18-19H,2,4,6,8,10,12-14H2,1H3;3-7,9H,8H2,1-2H3,(H,14,15);2-6H,7H2,1H3/t31-,34-,35-,36-,37-,44-;28-,29-,31-,32-,33-,34-,41-,42-;17-,20-,21-;15-,18-,19?;9-;/m00000./s1.
What are the key properties of (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
(2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 2559.44 g/mol, XLogP of 27.76, 35 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,6S,10aS)-3-[[2-[3-[[(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]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-2-(methylamino)propanamide;(3S,6S,10aS)-3-[[2-[3-[[(3S,6S,10aS)-5-oxo-6-(phenacylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-3-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;(6S,10aS)-3-(3H-inden-1-ylmethyl)-6-methyl-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;benzyl acetate;(2S)-1-[(2S,5R)-2-(3H-inden-1-ylmethyl)-5-prop-2-enylpyrrolidin-1-yl]-2-methylpent-4-en-1-one;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 160778559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).