(4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate

C40H49N9O6 — CID 135278051

About (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate

(4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate (PubChem CID 135278051) has the molecular formula C40H49N9O6 and a molecular weight of 751.89 g/mol. Its IUPAC name is (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate
• PubChem CID: 135278051
• Molecular Formula: C40H49N9O6
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.38
• IUPAC Name: (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)OCc5ccc(NC=O)cc5)CC4)nc3)cc2N=C(N)C1
• InChI: InChI=1S/C40H49N9O6/c1-3-17-49(18-4-2)39(53)31-21-29-7-8-30(22-34(29)47-35(41)23-31)38(52)46-33-11-12-36(44-24-33)48-19-13-28(14-20-48)37(51)42-15-16-43-40(54)55-25-27-5-9-32(10-6-27)45-26-50/h5-12,21-22,24,26,28H,3-4,13-20,23,25H2,1-2H3,(H2,41,47)(H,42,51)(H,43,54)(H,45,50)(H,46,52)
• InChIKey: WXOUPFHLGSDMFU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 200.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate?

The IUPAC name of (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate (CID 135278051) is (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)OCc5ccc(NC=O)cc5)CC4)nc3)cc2N=C(N)C1.

What is the InChIKey of (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate?

The InChIKey is WXOUPFHLGSDMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O6/c1-3-17-49(18-4-2)39(53)31-21-29-7-8-30(22-34(29)47-35(41)23-31)38(52)46-33-11-12-36(44-24-33)48-19-13-28(14-20-48)37(51)42-15-16-43-40(54)55-25-27-5-9-32(10-6-27)45-26-50/h5-12,21-22,24,26,28H,3-4,13-20,23,25H2,1-2H3,(H2,41,47)(H,42,51)(H,43,54)(H,45,50)(H,46,52).

What are the key properties of (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate?

(4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 751.89 g/mol, XLogP of 4.59, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 135278051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).