CID 171383053

C94H110Cl2FN13O14S2 — CID 171383053

IUPAC—
SMILESCCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.CNC(C)C(=O)NC1CN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC4CCC(C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)C(NC(=O)C(C)NC)C3)c2)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C60H72N10O10S2.C34H38Cl2FN3O4/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44;1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74);6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)
InChIKeyIKKLFQPLXOCLRB-UHFFFAOYSA-N
MW1800.03 g/mol
LogP10.00
Rot. Bonds23

About CID 171383053

CID 171383053 (PubChem CID 171383053) has the molecular formula C94H110Cl2FN13O14S2 and a molecular weight of 1800.03 g/mol.

Molecular Properties

Compound NameCID 171383053
PubChem CID171383053
Molecular FormulaC94H110Cl2FN13O14S2
Molecular Weight1800.03 g/mol
Exact Mass1797.71
IUPAC Name—
SMILESCCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.CNC(C)C(=O)NC1CN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC4CCC(C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)C(NC(=O)C(C)NC)C3)c2)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C60H72N10O10S2.C34H38Cl2FN3O4/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44;1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74);6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)
InChIKeyIKKLFQPLXOCLRB-UHFFFAOYSA-N
XLogP10.00
TPSA354.58 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001800.03
LogP ≤ 510.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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Related Compounds

N-benzhydryl-3-[3-[[10-(benzhydrylcarbamoyl)-5-[2-(methylamino)propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl]phenyl]sulfonyl-5-[2-(methylamino)propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 172872965
CID 156860455
CID 156860455
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584
CID 171383045
CID 171383045
(5S,8S,10aR)-N-benzhydryl-3-[2-(2,4-difluorophenyl)acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 159149012
(5S,8S,10aR)-3-(benzenesulfonyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 171790346
(5S,10aR)-3-[[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]methyl]phenyl]methyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 59705690
CID 130368951
CID 130368951
(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
(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
(5S,8S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 56945269
CID 175866271
CID 175866271

Frequently Asked Questions

What is the IUPAC name of CID 171383053?
The IUPAC name of CID 171383053 (CID 171383053) is not available.
What is the SMILES notation for CID 171383053?
The canonical SMILES for CID 171383053 is CCN1C(C(=O)NC23CCC(C(=O)O)(CC2)CC3)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.CNC(C)C(=O)NC1CN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC4CCC(C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)C(NC(=O)C(C)NC)C3)c2)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of CID 171383053?
The InChIKey is IKKLFQPLXOCLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N10O10S2.C34H38Cl2FN3O4/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44;1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74);6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44).
What are the key properties of CID 171383053?
CID 171383053 has a molecular weight of 1800.03 g/mol, XLogP of 10.00, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171383053 is sourced from PubChem (CID 171383053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).