(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide

C35H54N8O5 — CID 163794183

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 163794183) has the molecular formula C35H54N8O5 and a molecular weight of 666.87 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 163794183
• Molecular Formula: C35H54N8O5
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.42
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(N)N)C(=O)N1CCCOCC1
• InChI: InChI=1S/C35H54N8O5/c1-24(2)21-29(32(45)40-28(15-9-16-39-35(37)38)34(47)43-17-10-19-48-20-18-43)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(36)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30,35,39H,9-10,15-23,36-38H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t27-,28-,29-,30-/m1/s1
• InChIKey: MZJDSZABOODSBV-SKKKGAJSSA-N
• XLogP: 0.12
• TPSA: 206.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide (CID 163794183) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide.

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

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

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

The InChIKey is MZJDSZABOODSBV-SKKKGAJSSA-N. The full InChI is InChI=1S/C35H54N8O5/c1-24(2)21-29(32(45)40-28(15-9-16-39-35(37)38)34(47)43-17-10-19-48-20-18-43)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(36)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30,35,39H,9-10,15-23,36-38H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t27-,28-,29-,30-/m1/s1.

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

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 666.87 g/mol, XLogP of 0.12, 18 rotatable bonds, 7 hydrogen bond donors, and 9 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]-N-[(2R)-5-(diaminomethylamino)-1-(1,4-oxazepan-4-yl)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 163794183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).