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

C106H150N22O16 — CID 159657578

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate (PubChem CID 159657578) has the molecular formula C106H150N22O16 and a molecular weight of 1988.50 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
• PubChem CID: 159657578
• Molecular Formula: C106H150N22O16
• Molecular Weight: 1988.50 g/mol
• Exact Mass: 1987.16
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1
• InChI: InChI=1S/2C53H75N11O8/c2*1-7-24-64(25-8-2)51(69)40-27-38-19-20-39(28-44(38)61-45(54)29-40)48(66)60-42-26-37(30-56-32-42)31-58-53(71)72-33-36-17-21-41(22-18-36)59-49(67)43(15-13-23-57-52(55)70)62-50(68)47(35(5)6)63-46(65)16-12-10-9-11-14-34(3)4/h2*17-22,26-28,30,32,34-35,43,47H,7-16,23-25,29,31,33H2,1-6H3,(H2,54,61)(H,58,71)(H,59,67)(H,60,66)(H,62,68)(H,63,65)(H3,55,57,70)/t43-,47-;/m0./s1
• InChIKey: MSJGWLPBTVLIMC-QCGGLNCSSA-N
• XLogP: 14.39
• TPSA: 562.86 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 56
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1988.50
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate (CID 159657578) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methyl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.

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

The InChIKey is MSJGWLPBTVLIMC-QCGGLNCSSA-N. The full InChI is InChI=1S/2C53H75N11O8/c2*1-7-24-64(25-8-2)51(69)40-27-38-19-20-39(28-44(38)61-45(54)29-40)48(66)60-42-26-37(30-56-32-42)31-58-53(71)72-33-36-17-21-41(22-18-36)59-49(67)43(15-13-23-57-52(55)70)62-50(68)47(35(5)6)63-46(65)16-12-10-9-11-14-34(3)4/h2*17-22,26-28,30,32,34-35,43,47H,7-16,23-25,29,31,33H2,1-6H3,(H2,54,61)(H,58,71)(H,59,67)(H,60,66)(H,62,68)(H,63,65)(H3,55,57,70)/t43-,47-;/m0./s1.

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]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 1988.50 g/mol, XLogP of 14.39, 56 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(8-methylnonanoylamino)butanoyl]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-[[3-methyl-2-(8-methylnonanoylamino)butanoyl]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 159657578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).