(2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide

C46H63N9O6 — CID 149012852

About (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide

(2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide (PubChem CID 149012852) has the molecular formula C46H63N9O6 and a molecular weight of 838.07 g/mol. Its IUPAC name is (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide
• PubChem CID: 149012852
• Molecular Formula: C46H63N9O6
• Molecular Weight: 838.07 g/mol
• Exact Mass: 837.49
• IUPAC Name: (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide
• SMILES: C[C@H](NC(=O)N(CC(=O)[C@@H](N)Cc1cnc[nH]1)CC1CCCCC1)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C46H63N9O6/c1-30(53-46(61)55(27-32-14-6-3-7-15-32)28-43(58)38(48)24-36-26-50-29-52-36)41(56)23-34(21-35-25-51-39-18-9-8-17-37(35)39)45(60)54-40(20-31-12-4-2-5-13-31)42(57)22-33(44(49)59)16-10-11-19-47/h2,4-5,8-9,12-13,17-18,25-26,29-30,32-34,38,40,51H,3,6-7,10-11,14-16,19-24,27-28,47-48H2,1H3,(H2,49,59)(H,50,52)(H,53,61)(H,54,60)/t30-,33+,34+,38-,40+/m0/s1
• InChIKey: QBYXLJRWBTYHRC-HTUGDXKUSA-N
• XLogP: 4.05
• TPSA: 252.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.07
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

The IUPAC name of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide (CID 149012852) is (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide is C[C@H](NC(=O)N(CC(=O)[C@@H](N)Cc1cnc[nH]1)CC1CCCCC1)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

The InChIKey is QBYXLJRWBTYHRC-HTUGDXKUSA-N. The full InChI is InChI=1S/C46H63N9O6/c1-30(53-46(61)55(27-32-14-6-3-7-15-32)28-43(58)38(48)24-36-26-50-29-52-36)41(56)23-34(21-35-25-51-39-18-9-8-17-37(35)39)45(60)54-40(20-31-12-4-2-5-13-31)42(57)22-33(44(49)59)16-10-11-19-47/h2,4-5,8-9,12-13,17-18,25-26,29-30,32-34,38,40,51H,3,6-7,10-11,14-16,19-24,27-28,47-48H2,1H3,(H2,49,59)(H,50,52)(H,53,61)(H,54,60)/t30-,33+,34+,38-,40+/m0/s1.

What are the key properties of (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide?

(2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide has a molecular weight of 838.07 g/mol, XLogP of 4.05, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-(cyclohexylmethyl)carbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 149012852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).