(2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide

C98H128N22O13 — CID 59087511

About (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide

(2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide (PubChem CID 59087511) has the molecular formula C98H128N22O13 and a molecular weight of 1822.24 g/mol. Its IUPAC name is (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide
• PubChem CID: 59087511
• Molecular Formula: C98H128N22O13
• Molecular Weight: 1822.24 g/mol
• Exact Mass: 1821.00
• IUPAC Name: (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide
• SMILES: CCC1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCNC(=O)CC[C@@H](C)NC(=O)CC[C@H](C)C(=O)N[C@@H](CCC(=O)N[C@H](C)CCC(=O)NCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC)C2=O)C(=O)N[C@H](C)CCC(=O)NCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC)C2=O)C1=O
• InChI: InChI=1S/C98H128N22O13/c1-11-70-96(131)118(54-67-51-64(33-36-73(67)105-70)93(128)115(8)57-83-108-76-23-14-15-24-77(76)109-83)48-20-45-99-86(121)41-30-61(5)102-89(124)40-29-60(4)91(126)114-82(92(127)104-63(7)32-43-88(123)101-47-22-50-120-56-69-53-66(35-38-75(69)107-72(13-3)98(120)133)95(130)117(10)59-85-112-80-27-18-19-28-81(80)113-85)39-44-90(125)103-62(6)31-42-87(122)100-46-21-49-119-55-68-52-65(34-37-74(68)106-71(12-2)97(119)132)94(129)116(9)58-84-110-78-25-16-17-26-79(78)111-84/h14-19,23-28,33-38,51-53,60-63,70-72,82,105-107H,11-13,20-22,29-32,39-50,54-59H2,1-10H3,(H,99,121)(H,100,122)(H,101,123)(H,102,124)(H,103,125)(H,104,127)(H,108,109)(H,110,111)(H,112,113)(H,114,126)/t60-,61+,62+,63+,70?,71-,72-,82-/m0/s1
• InChIKey: BYCBFGPQKLIEAZ-ZVTHZBIESA-N
• XLogP: 9.19
• TPSA: 447.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1822.24
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide?

The IUPAC name of (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide (CID 59087511) is (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide.

What is the SMILES notation for (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide?

The canonical SMILES for (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide is CCC1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCNC(=O)CC[C@@H](C)NC(=O)CC[C@H](C)C(=O)N[C@@H](CCC(=O)N[C@H](C)CCC(=O)NCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC)C2=O)C(=O)N[C@H](C)CCC(=O)NCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC)C2=O)C1=O.

What is the InChIKey of (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide?

The InChIKey is BYCBFGPQKLIEAZ-ZVTHZBIESA-N. The full InChI is InChI=1S/C98H128N22O13/c1-11-70-96(131)118(54-67-51-64(33-36-73(67)105-70)93(128)115(8)57-83-108-76-23-14-15-24-77(76)109-83)48-20-45-99-86(121)41-30-61(5)102-89(124)40-29-60(4)91(126)114-82(92(127)104-63(7)32-43-88(123)101-47-22-50-120-56-69-53-66(35-38-75(69)107-72(13-3)98(120)133)95(130)117(10)59-85-112-80-27-18-19-28-81(80)113-85)39-44-90(125)103-62(6)31-42-87(122)100-46-21-49-119-55-68-52-65(34-37-74(68)106-71(12-2)97(119)132)94(129)116(9)58-84-110-78-25-16-17-26-79(78)111-84/h14-19,23-28,33-38,51-53,60-63,70-72,82,105-107H,11-13,20-22,29-32,39-50,54-59H2,1-10H3,(H,99,121)(H,100,122)(H,101,123)(H,102,124)(H,103,125)(H,104,127)(H,108,109)(H,110,111)(H,112,113)(H,114,126)/t60-,61+,62+,63+,70?,71-,72-,82-/m0/s1.

What are the key properties of (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide?

(2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide has a molecular weight of 1822.24 g/mol, XLogP of 9.19, 45 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[(2R)-5-[3-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]-N-[(2S)-1,5-bis[[(2R)-5-[3-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propylamino]-5-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-methylpentanediamide is sourced from PubChem (CID 59087511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).