(2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C60H72BrN9O8 — CID 144643086

About (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 144643086) has the molecular formula C60H72BrN9O8 and a molecular weight of 1127.19 g/mol. Its IUPAC name is (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 144643086
• Molecular Formula: C60H72BrN9O8
• Molecular Weight: 1127.19 g/mol
• Exact Mass: 1125.47
• IUPAC Name: (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C60H72BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,58,62-63,75H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47-,48-,51-,53-,58?/m0/s1
• InChIKey: GFWFLSSJFYBJEN-PARJXGLOSA-N
• XLogP: 6.31
• TPSA: 213.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 144643086) is (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is GFWFLSSJFYBJEN-PARJXGLOSA-N. The full InChI is InChI=1S/C60H72BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,58,62-63,75H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47-,48-,51-,53-,58?/m0/s1.

What are the key properties of (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1127.19 g/mol, XLogP of 6.31, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[4-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-hydroxymethyl]benzoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144643086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).