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

C50H69N13O8 — CID 155397041

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

[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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 155397041) has the molecular formula C50H69N13O8 and a molecular weight of 980.18 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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: 155397041
• Molecular Formula: C50H69N13O8
• Molecular Weight: 980.18 g/mol
• Exact Mass: 979.54
• IUPAC Name: [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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)C(CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1
• InChI: InChI=1S/C50H69N13O8/c1-5-22-63(23-6-2)48(68)36-26-34-11-12-35(27-40(34)60-41(51)28-36)45(65)59-38-15-16-42(57-29-38)62-24-17-33(18-25-62)44(64)54-20-21-56-50(70)71-30-32-9-13-37(14-10-32)58-46(66)39(8-7-19-55-49(53)69)61-47(67)43(52)31(3)4/h9-16,26-27,29,31,33,39,43H,5-8,17-25,28,30,52H2,1-4H3,(H2,51,60)(H,54,64)(H,56,70)(H,58,66)(H,59,65)(H,61,67)(H3,53,55,69)/t39?,43-/m0/s1
• InChIKey: SEBRXVQULFSKFF-SLKJYRHKSA-N
• XLogP: 3.87
• TPSA: 310.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.18
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate (CID 155397041) is [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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)C(CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.

What is the InChIKey of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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 SEBRXVQULFSKFF-SLKJYRHKSA-N. The full InChI is InChI=1S/C50H69N13O8/c1-5-22-63(23-6-2)48(68)36-26-34-11-12-35(27-40(34)60-41(51)28-36)45(65)59-38-15-16-42(57-29-38)62-24-17-33(18-25-62)44(64)54-20-21-56-50(70)71-30-32-9-13-37(14-10-32)58-46(66)39(8-7-19-55-49(53)69)61-47(67)43(52)31(3)4/h9-16,26-27,29,31,33,39,43H,5-8,17-25,28,30,52H2,1-4H3,(H2,51,60)(H,54,64)(H,56,70)(H,58,66)(H,59,65)(H,61,67)(H3,53,55,69)/t39?,43-/m0/s1.

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

[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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 980.18 g/mol, XLogP of 3.87, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]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 155397041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).