(2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C60H56N10O6 — CID 90220954

IUPAC(2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(C)ccc5ccccc45)c4ccc(C#N)cc43)cc2)c2cc(C#N)ccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C60H56N10O6/c1-35-15-19-41-11-7-9-13-45(41)47(35)31-67-51-25-17-39(29-61)27-53(51)69(33-49(59(67)75)65-55(71)37(3)63-5)57(73)43-21-23-44(24-22-43)58(74)70-34-50(66-56(72)38(4)64-6)60(76)68(52-26-18-40(30-62)28-54(52)70)32-48-36(2)16-20-42-12-8-10-14-46(42)48/h7-28,37-38,49-50,63-64H,31-34H2,1-6H3,(H,65,71)(H,66,72)/t37-,38-,49-,50-/m0/s1
InChIKeyABEWHESMNXBBBX-FJWUGETPSA-N
MW1013.17 g/mol
LogP6.93
Rot. Bonds12

About (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90220954) has the molecular formula C60H56N10O6 and a molecular weight of 1013.17 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90220954
Molecular FormulaC60H56N10O6
Molecular Weight1013.17 g/mol
Exact Mass1012.44
IUPAC Name(2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(C)ccc5ccccc45)c4ccc(C#N)cc43)cc2)c2cc(C#N)ccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C60H56N10O6/c1-35-15-19-41-11-7-9-13-45(41)47(35)31-67-51-25-17-39(29-61)27-53(51)69(33-49(59(67)75)65-55(71)37(3)63-5)57(73)43-21-23-44(24-22-43)58(74)70-34-50(66-56(72)38(4)64-6)60(76)68(52-26-18-40(30-62)28-54(52)70)32-48-36(2)16-20-42-12-8-10-14-46(42)48/h7-28,37-38,49-50,63-64H,31-34H2,1-6H3,(H,65,71)(H,66,72)/t37-,38-,49-,50-/m0/s1
InChIKeyABEWHESMNXBBBX-FJWUGETPSA-N
XLogP6.93
TPSA211.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.17
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90220954) is (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(C)ccc5ccccc45)c4ccc(C#N)cc43)cc2)c2cc(C#N)ccc2N(Cc2c(C)ccc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is ABEWHESMNXBBBX-FJWUGETPSA-N. The full InChI is InChI=1S/C60H56N10O6/c1-35-15-19-41-11-7-9-13-45(41)47(35)31-67-51-25-17-39(29-61)27-53(51)69(33-49(59(67)75)65-55(71)37(3)63-5)57(73)43-21-23-44(24-22-43)58(74)70-34-50(66-56(72)38(4)64-6)60(76)68(52-26-18-40(30-62)28-54(52)70)32-48-36(2)16-20-42-12-8-10-14-46(42)48/h7-28,37-38,49-50,63-64H,31-34H2,1-6H3,(H,65,71)(H,66,72)/t37-,38-,49-,50-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 1013.17 g/mol, XLogP of 6.93, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-7-cyano-5-[4-[(3S)-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90220954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).