(2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

C39H46N8O5 — CID 161155034

About (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

(2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 161155034) has the molecular formula C39H46N8O5 and a molecular weight of 706.85 g/mol. Its IUPAC name is (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• PubChem CID: 161155034
• Molecular Formula: C39H46N8O5
• Molecular Weight: 706.85 g/mol
• Exact Mass: 706.36
• IUPAC Name: (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• SMILES: NCC(=O)NCC(=O)CCC(=O)Nc1ccccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
• InChI: InChI=1S/C39H46N8O5/c40-21-26-7-11-28(12-8-26)35(49)20-30(39(52)45-31-15-13-29(14-16-31)38-43-24-44-47-38)19-25-5-9-27(10-6-25)33-3-1-2-4-34(33)46-36(50)18-17-32(48)23-42-37(51)22-41/h1-6,9-10,13-16,26,28,30H,7-8,11-12,17-24,40-41H2,(H,42,51)(H,45,52)(H,46,50)/t26?,28?,30-/m1/s1
• InChIKey: UPEKYSURXTXYMP-IEZXHERLSA-N
• XLogP: 4.41
• TPSA: 210.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.85
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The IUPAC name of (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 161155034) is (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

What is the SMILES notation for (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The canonical SMILES for (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is NCC(=O)NCC(=O)CCC(=O)Nc1ccccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1.

What is the InChIKey of (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The InChIKey is UPEKYSURXTXYMP-IEZXHERLSA-N. The full InChI is InChI=1S/C39H46N8O5/c40-21-26-7-11-28(12-8-26)35(49)20-30(39(52)45-31-15-13-29(14-16-31)38-43-24-44-47-38)19-25-5-9-27(10-6-25)33-3-1-2-4-34(33)46-36(50)18-17-32(48)23-42-37(51)22-41/h1-6,9-10,13-16,26,28,30H,7-8,11-12,17-24,40-41H2,(H,42,51)(H,45,52)(H,46,50)/t26?,28?,30-/m1/s1.

What are the key properties of (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

(2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 706.85 g/mol, XLogP of 4.41, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[2-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]phenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 161155034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).