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

C60H72N10O10S2 — CID 172872965

IUPACN-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
SMILESCNC(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)CCC2C(C(=O)NC(c3ccccc3)c3ccccc3)CCN2C1=O
InChIInChI=1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-68(34-32-51-48(31-35-69(51)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)82(79,80)47-27-17-26-46(36-47)81(77,78)67-33-30-45-28-29-52(70(45)60(76)50(38-67)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/h5-27,36,39-40,45,48-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)
InChIKeyCKSCGAMVWBCIEP-UHFFFAOYSA-N
MW1157.43 g/mol
LogP3.05
Rot. Bonds18

About 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

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 (PubChem CID 172872965) has the molecular formula C60H72N10O10S2 and a molecular weight of 1157.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID172872965
Molecular FormulaC60H72N10O10S2
Molecular Weight1157.43 g/mol
Exact Mass1156.49
IUPAC NameN-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
SMILESCNC(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)CCC2C(C(=O)NC(c3ccccc3)c3ccccc3)CCN2C1=O
InChIInChI=1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-68(34-32-51-48(31-35-69(51)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)82(79,80)47-27-17-26-46(36-47)81(77,78)67-33-30-45-28-29-52(70(45)60(76)50(38-67)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/h5-27,36,39-40,45,48-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)
InChIKeyCKSCGAMVWBCIEP-UHFFFAOYSA-N
XLogP3.05
TPSA255.84 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.43
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

(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
(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,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
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfinyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058599
(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
(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
(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
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(3-phenylpropanoyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172877
(4S,7S,9aR)-N-benzhydryl-4-[[(2S)-2-(methylamino)propanoyl]amino]-2-(3-methylbutanoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 146332127
(6S,9S,11aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-7-oxo-2,4,5,6,9,10,11,11a-octahydro-1H-pyrrolo[1,2-a][1,5]diazonine-9-carboxamide
CID 155139120
(5S,8S,10aR)-N-benzhydryl-3-(3-methylbutanoyl)-6-oxo-5-[[(2S)-2-(trideuteriomethylamino)propanoyl]amino]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 169446424
CID 171383053
CID 171383053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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)CCC2C(C(=O)NC(c3ccccc3)c3ccccc3)CCN2C1=O.
What is the InChIKey of 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?
The InChIKey is CKSCGAMVWBCIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-68(34-32-51-48(31-35-69(51)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)82(79,80)47-27-17-26-46(36-47)81(77,78)67-33-30-45-28-29-52(70(45)60(76)50(38-67)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/h5-27,36,39-40,45,48-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74).
What are the key properties of 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?
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 has a molecular weight of 1157.43 g/mol, XLogP of 3.05, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172872965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).