2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate

C170H195N29O16 — CID 157138123

About 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate

2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate (PubChem CID 157138123) has the molecular formula C170H195N29O16 and a molecular weight of 2900.62 g/mol. Its IUPAC name is 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate
• PubChem CID: 157138123
• Molecular Formula: C170H195N29O16
• Molecular Weight: 2900.62 g/mol
• Exact Mass: 2898.53
• IUPAC Name: 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C4CCc5ccccc5N4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C4Cc5ccccc5CN4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)Oc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)Cc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@H](N)Cc4ccccc4)c3)cc2N=C(N)C1
• InChI: InChI=1S/2C35H40N6O3.2C34H40N6O3.C32H35N5O4/c1-3-15-41(16-4-2)35(44)27-18-25-10-11-26(19-31(25)40-33(36)20-27)34(43)38-28-17-23(21-37-22-28)9-14-32(42)30-13-12-24-7-5-6-8-29(24)39-30;1-3-13-41(14-4-2)35(44)28-16-25-10-11-26(18-30(25)40-33(36)19-28)34(43)39-29-15-23(20-37-22-29)9-12-32(42)31-17-24-7-5-6-8-27(24)21-38-31;2*1-3-14-40(15-4-2)34(43)27-18-25-11-12-26(19-30(25)39-32(36)20-27)33(42)38-28-16-24(21-37-22-28)10-13-31(41)29(35)17-23-8-6-5-7-9-23;1-3-14-37(15-4-2)32(40)25-17-23-11-12-24(18-28(23)36-29(33)19-25)31(39)35-26-16-22(20-34-21-26)10-13-30(38)41-27-8-6-5-7-9-27/h5-8,10-11,17-19,21-22,30,39H,3-4,9,12-16,20H2,1-2H3,(H2,36,40)(H,38,43);5-8,10-11,15-16,18,20,22,31,38H,3-4,9,12-14,17,19,21H2,1-2H3,(H2,36,40)(H,39,43);2*5-9,11-12,16,18-19,21-22,29H,3-4,10,13-15,17,20,35H2,1-2H3,(H2,36,39)(H,38,42);5-9,11-12,16-18,20-21H,3-4,10,13-15,19H2,1-2H3,(H2,33,36)(H,35,39)/t;;2*29-;/m..10./s1
• InChIKey: AJWFKHIZCBTTDI-GEAHBGHLSA-N
• XLogP: 25.62
• TPSA: 674.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 59
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2900.62
LogP ≤ 5	25.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate?

The IUPAC name of 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate (CID 157138123) is 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate.

What is the SMILES notation for 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate?

The canonical SMILES for 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C4CCc5ccccc5N4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C4Cc5ccccc5CN4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)Oc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@@H](N)Cc4ccccc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)[C@H](N)Cc4ccccc4)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate?

The InChIKey is AJWFKHIZCBTTDI-GEAHBGHLSA-N. The full InChI is InChI=1S/2C35H40N6O3.2C34H40N6O3.C32H35N5O4/c1-3-15-41(16-4-2)35(44)27-18-25-10-11-26(19-31(25)40-33(36)20-27)34(43)38-28-17-23(21-37-22-28)9-14-32(42)30-13-12-24-7-5-6-8-29(24)39-30;1-3-13-41(14-4-2)35(44)28-16-25-10-11-26(18-30(25)40-33(36)19-28)34(43)39-29-15-23(20-37-22-29)9-12-32(42)31-17-24-7-5-6-8-27(24)21-38-31;2*1-3-14-40(15-4-2)34(43)27-18-25-11-12-26(19-30(25)39-32(36)20-27)33(42)38-28-16-24(21-37-22-28)10-13-31(41)29(35)17-23-8-6-5-7-9-23;1-3-14-37(15-4-2)32(40)25-17-23-11-12-24(18-28(23)36-29(33)19-25)31(39)35-26-16-22(20-34-21-26)10-13-30(38)41-27-8-6-5-7-9-27/h5-8,10-11,17-19,21-22,30,39H,3-4,9,12-16,20H2,1-2H3,(H2,36,40)(H,38,43);5-8,10-11,15-16,18,20,22,31,38H,3-4,9,12-14,17,19,21H2,1-2H3,(H2,36,40)(H,39,43);2*5-9,11-12,16,18-19,21-22,29H,3-4,10,13-15,17,20,35H2,1-2H3,(H2,36,39)(H,38,42);5-9,11-12,16-18,20-21H,3-4,10,13-15,19H2,1-2H3,(H2,33,36)(H,35,39)/t;;2*29-;/m..10./s1.

What are the key properties of 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate?

2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate has a molecular weight of 2900.62 g/mol, XLogP of 25.62, 59 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-N-[5-[(4R)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[(4S)-4-amino-3-oxo-5-phenylpentyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-3-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;phenyl 3-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]propanoate is sourced from PubChem (CID 157138123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).