(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C60H54Br2N10O8 — CID 90231685

About (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90231685) has the molecular formula C60H54Br2N10O8 and a molecular weight of 1202.96 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 90231685
• Molecular Formula: C60H54Br2N10O8
• Molecular Weight: 1202.96 g/mol
• Exact Mass: 1200.25
• IUPAC Name: (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: 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(OC)ccc5cc(Br)ccc45)c4ccc(C#N)cc43)cc2)c2cc(C#N)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C60H54Br2N10O8/c1-33(65-3)55(73)67-47-31-71(51-23-35(27-63)7-19-49(51)69(59(47)77)29-45-43-17-15-41(61)25-39(43)13-21-53(45)79-5)57(75)37-9-11-38(12-10-37)58(76)72-32-48(68-56(74)34(2)66-4)60(78)70(50-20-8-36(28-64)24-52(50)72)30-46-44-18-16-42(62)26-40(44)14-22-54(46)80-6/h7-26,33-34,47-48,65-66H,29-32H2,1-6H3,(H,67,73)(H,68,74)/t33-,34-,47-,48-/m0/s1
• InChIKey: HTOSWKJYDYFOEH-KUFAWANDSA-N
• XLogP: 7.85
• TPSA: 229.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.96
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90231685) is (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-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(OC)ccc5cc(Br)ccc45)c4ccc(C#N)cc43)cc2)c2cc(C#N)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is HTOSWKJYDYFOEH-KUFAWANDSA-N. The full InChI is InChI=1S/C60H54Br2N10O8/c1-33(65-3)55(73)67-47-31-71(51-23-35(27-63)7-19-49(51)69(59(47)77)29-45-43-17-15-41(61)25-39(43)13-21-53(45)79-5)57(75)37-9-11-38(12-10-37)58(76)72-32-48(68-56(74)34(2)66-4)60(78)70(50-20-8-36(28-64)24-52(50)72)30-46-44-18-16-42(62)26-40(44)14-22-54(46)80-6/h7-26,33-34,47-48,65-66H,29-32H2,1-6H3,(H,67,73)(H,68,74)/t33-,34-,47-,48-/m0/s1.

What are the key properties of (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 1202.96 g/mol, XLogP of 7.85, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-[4-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzoyl]-7-cyano-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90231685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).