methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C77H104N16O14 — CID 59061489

About methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 59061489) has the molecular formula C77H104N16O14 and a molecular weight of 1477.78 g/mol. Its IUPAC name is methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• PubChem CID: 59061489
• Molecular Formula: C77H104N16O14
• Molecular Weight: 1477.78 g/mol
• Exact Mass: 1476.79
• IUPAC Name: methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• SMILES: CCC[C@H](NC(=O)CCCC(C)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCC)C(=O)NCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)OC)C1=O)C(=O)N[C@@H](CCC)C(=O)NCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)OC)C1=O
• InChI: InChI=1S/C77H104N16O14/c1-10-21-58(70(98)78-35-19-37-92-43-50-39-48(31-33-52(50)80-62(76(92)104)41-67(95)106-8)74(102)90(6)45-64-82-54-26-14-15-27-55(54)83-64)88-72(100)60(23-12-3)86-66(94)30-18-25-47(5)69(97)87-61(24-13-4)73(101)89-59(22-11-2)71(99)79-36-20-38-93-44-51-40-49(32-34-53(51)81-63(77(93)105)42-68(96)107-9)75(103)91(7)46-65-84-56-28-16-17-29-57(56)85-65/h14-17,26-29,31-34,39-40,47,58-63,80-81H,10-13,18-25,30,35-38,41-46H2,1-9H3,(H,78,98)(H,79,99)(H,82,83)(H,84,85)(H,86,94)(H,87,97)(H,88,100)(H,89,101)/t47?,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: BWVQNOQXRPXUOK-IQUUUPHTSA-N
• XLogP: 6.01
• TPSA: 389.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1477.78
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 59061489) is methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CCC[C@H](NC(=O)CCCC(C)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCC)C(=O)NCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)OC)C1=O)C(=O)N[C@@H](CCC)C(=O)NCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)OC)C1=O.

What is the InChIKey of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The InChIKey is BWVQNOQXRPXUOK-IQUUUPHTSA-N. The full InChI is InChI=1S/C77H104N16O14/c1-10-21-58(70(98)78-35-19-37-92-43-50-39-48(31-33-52(50)80-62(76(92)104)41-67(95)106-8)74(102)90(6)45-64-82-54-26-14-15-27-55(54)83-64)88-72(100)60(23-12-3)86-66(94)30-18-25-47(5)69(97)87-61(24-13-4)73(101)89-59(22-11-2)71(99)79-36-20-38-93-44-51-40-49(32-34-53(51)81-63(77(93)105)42-68(96)107-9)75(103)91(7)46-65-84-56-28-16-17-29-57(56)85-65/h14-17,26-29,31-34,39-40,47,58-63,80-81H,10-13,18-25,30,35-38,41-46H2,1-9H3,(H,78,98)(H,79,99)(H,82,83)(H,84,85)(H,86,94)(H,87,97)(H,88,100)(H,89,101)/t47?,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 1477.78 g/mol, XLogP of 6.01, 39 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[3-[[(2S)-2-[[(2S)-2-[[6-[[(2S)-1-[[(2S)-1-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-methyl-6-oxohexanoyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 59061489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).