(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide

C51H59F6N9O6 — CID 127031644

About (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide

(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 127031644) has the molecular formula C51H59F6N9O6 and a molecular weight of 1008.08 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 127031644
• Molecular Formula: C51H59F6N9O6
• Molecular Weight: 1008.08 g/mol
• Exact Mass: 1007.45
• IUPAC Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)[C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)C1=O
• InChI: InChI=1S/C51H59F6N9O6/c1-29-20-37(67)21-30(2)38(29)26-40(58)45(69)62-41(14-9-17-61-49(59)60)46(70)63-42-24-32-12-7-8-13-33(32)27-65(48(42)72)19-16-44(68)64(3)43-15-18-66(28-39(43)31-10-5-4-6-11-31)47(71)34-22-35(50(52,53)54)25-36(23-34)51(55,56)57/h4-8,10-13,20-23,25,39-43,67H,9,14-19,24,26-28,58H2,1-3H3,(H,62,69)(H,63,70)(H4,59,60,61)/t39-,40+,41-,42+,43-/m1/s1
• InChIKey: YCXVWJZSWBPGRO-UFRKFLGHSA-N
• XLogP: 5.07
• TPSA: 229.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.08
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide (CID 127031644) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)[C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)C1=O.

What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is YCXVWJZSWBPGRO-UFRKFLGHSA-N. The full InChI is InChI=1S/C51H59F6N9O6/c1-29-20-37(67)21-30(2)38(29)26-40(58)45(69)62-41(14-9-17-61-49(59)60)46(70)63-42-24-32-12-7-8-13-33(32)27-65(48(42)72)19-16-44(68)64(3)43-15-18-66(28-39(43)31-10-5-4-6-11-31)47(71)34-22-35(50(52,53)54)25-36(23-34)51(55,56)57/h4-8,10-13,20-23,25,39-43,67H,9,14-19,24,26-28,58H2,1-3H3,(H,62,69)(H,63,70)(H4,59,60,61)/t39-,40+,41-,42+,43-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide?

(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1008.08 g/mol, XLogP of 5.07, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[3-[[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]-methylamino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 127031644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).