[4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate

C50H69N11O8 — CID 146327583

About [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate (PubChem CID 146327583) has the molecular formula C50H69N11O8 and a molecular weight of 952.17 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
• PubChem CID: 146327583
• Molecular Formula: C50H69N11O8
• Molecular Weight: 952.17 g/mol
• Exact Mass: 951.53
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
• SMILES: CCCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCc2cncc(NC(=O)c3ccc4c(c3)N=C(N)CC(C(=O)N(CCC)CCC)=C4)c2)cc1)C(C)C
• InChI: InChI=1S/C50H69N11O8/c1-6-9-10-11-14-43(62)60-44(32(4)5)47(65)59-40(13-12-21-54-49(52)67)46(64)56-38-19-15-33(16-20-38)31-69-50(68)55-29-34-24-39(30-53-28-34)57-45(63)36-18-17-35-25-37(27-42(51)58-41(35)26-36)48(66)61(22-7-2)23-8-3/h15-20,24-26,28,30,32,40,44H,6-14,21-23,27,29,31H2,1-5H3,(H2,51,58)(H,55,68)(H,56,64)(H,57,63)(H,59,65)(H,60,62)(H3,52,54,67)
• InChIKey: ZFECPKQEOHPLPS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 281.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	952.17
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate (CID 146327583) is [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate is CCCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCc2cncc(NC(=O)c3ccc4c(c3)N=C(N)CC(C(=O)N(CCC)CCC)=C4)c2)cc1)C(C)C.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?

The InChIKey is ZFECPKQEOHPLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69N11O8/c1-6-9-10-11-14-43(62)60-44(32(4)5)47(65)59-40(13-12-21-54-49(52)67)46(64)56-38-19-15-33(16-20-38)31-69-50(68)55-29-34-24-39(30-53-28-34)57-45(63)36-18-17-35-25-37(27-42(51)58-41(35)26-36)48(66)61(22-7-2)23-8-3/h15-20,24-26,28,30,32,40,44H,6-14,21-23,27,29,31H2,1-5H3,(H2,51,58)(H,55,68)(H,56,64)(H,57,63)(H,59,65)(H,60,62)(H3,52,54,67).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate?

[4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate has a molecular weight of 952.17 g/mol, XLogP of 6.17, 26 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 146327583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).