[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate

C56H62N14O9 — CID 167178682

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate (PubChem CID 167178682) has the molecular formula C56H62N14O9 and a molecular weight of 1075.20 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate
• PubChem CID: 167178682
• Molecular Formula: C56H62N14O9
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.48
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCc2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4-n4ccnc4-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C56H62N14O9/c1-35(2)48(68-45(71)13-7-4-8-30-70-46(72)22-23-47(70)73)53(75)66-41(12-9-26-61-55(58)77)52(74)64-40-20-16-37(17-21-40)34-79-56(78)62-28-24-36-14-18-38(19-15-36)42-33-63-50(57)49(65-42)54(76)67-43-32-59-27-25-44(43)69-31-29-60-51(69)39-10-5-3-6-11-39/h3,5-6,10-11,14-23,25,27,29,31-33,35,41,48H,4,7-9,12-13,24,26,28,30,34H2,1-2H3,(H2,57,63)(H,62,78)(H,64,74)(H,66,75)(H,67,76)(H,68,71)(H3,58,61,77)/t41-,48?/m0/s1
• InChIKey: NARKNTDORLCKCM-SBZVQZPASA-N
• XLogP: 5.19
• TPSA: 329.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1075.20
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate (CID 167178682) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCc2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4-n4ccnc4-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

The InChIKey is NARKNTDORLCKCM-SBZVQZPASA-N. The full InChI is InChI=1S/C56H62N14O9/c1-35(2)48(68-45(71)13-7-4-8-30-70-46(72)22-23-47(70)73)53(75)66-41(12-9-26-61-55(58)77)52(74)64-40-20-16-37(17-21-40)34-79-56(78)62-28-24-36-14-18-38(19-15-36)42-33-63-50(57)49(65-42)54(76)67-43-32-59-27-25-44(43)69-31-29-60-51(69)39-10-5-3-6-11-39/h3,5-6,10-11,14-23,25,27,29,31-33,35,41,48H,4,7-9,12-13,24,26,28,30,34H2,1-2H3,(H2,57,63)(H,62,78)(H,64,74)(H,66,75)(H,67,76)(H,68,71)(H3,58,61,77)/t41-,48?/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate has a molecular weight of 1075.20 g/mol, XLogP of 5.19, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 167178682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).