(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide

C35H52N6O5 — CID 59297513

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide (PubChem CID 59297513) has the molecular formula C35H52N6O5 and a molecular weight of 636.84 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide
• PubChem CID: 59297513
• Molecular Formula: C35H52N6O5
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.40
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide
• SMILES: CNCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCCOCC1
• InChI: InChI=1S/C35H52N6O5/c1-25(2)22-30(33(43)38-29(16-10-17-37-3)35(45)41-18-11-20-46-21-19-41)40-34(44)31(24-27-14-8-5-9-15-27)39-32(42)28(36)23-26-12-6-4-7-13-26/h4-9,12-15,25,28-31,37H,10-11,16-24,36H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)/t28-,29-,30-,31-/m1/s1
• InChIKey: KROVVNSHHBFAND-OMRVPHBLSA-N
• XLogP: 1.55
• TPSA: 154.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide (CID 59297513) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide is CNCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCCOCC1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide?

The InChIKey is KROVVNSHHBFAND-OMRVPHBLSA-N. The full InChI is InChI=1S/C35H52N6O5/c1-25(2)22-30(33(43)38-29(16-10-17-37-3)35(45)41-18-11-20-46-21-19-41)40-34(44)31(24-27-14-8-5-9-15-27)39-32(42)28(36)23-26-12-6-4-7-13-26/h4-9,12-15,25,28-31,37H,10-11,16-24,36H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)/t28-,29-,30-,31-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide?

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide has a molecular weight of 636.84 g/mol, XLogP of 1.55, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-5-(methylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 59297513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).