(2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide

C37H49N5O3 — CID 70879301

About (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide

(2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide (PubChem CID 70879301) has the molecular formula C37H49N5O3 and a molecular weight of 611.83 g/mol. Its IUPAC name is (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide
• PubChem CID: 70879301
• Molecular Formula: C37H49N5O3
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.38
• IUPAC Name: (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide
• SMILES: CN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc2ccccc2c1)C(=O)C(C)(N)[C@H](Cc1ccccc1)C(=O)N(C)C(C)(C)N
• InChI: InChI=1S/C37H49N5O3/c1-35(2,38)42(5)34(45)30(24-26-13-7-6-8-14-26)36(3,39)33(44)31(25-27-18-19-28-15-9-10-16-29(28)23-27)41(4)32(43)17-11-20-37(40)21-12-22-37/h6-11,13-19,23,30-31H,12,20-22,24-25,38-40H2,1-5H3/b17-11+/t30-,31-,36?/m1/s1
• InChIKey: MVRXYEMTHVVCPG-QWXAEECJSA-N
• XLogP: 4.34
• TPSA: 135.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide?

The IUPAC name of (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide (CID 70879301) is (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide.

What is the SMILES notation for (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide?

The canonical SMILES for (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide is CN(C(=O)/C=C/CC1(N)CCC1)[C@H](Cc1ccc2ccccc2c1)C(=O)C(C)(N)[C@H](Cc1ccccc1)C(=O)N(C)C(C)(C)N.

What is the InChIKey of (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide?

The InChIKey is MVRXYEMTHVVCPG-QWXAEECJSA-N. The full InChI is InChI=1S/C37H49N5O3/c1-35(2,38)42(5)34(45)30(24-26-13-7-6-8-14-26)36(3,39)33(44)31(25-27-18-19-28-15-9-10-16-29(28)23-27)41(4)32(43)17-11-20-37(40)21-12-22-37/h6-11,13-19,23,30-31H,12,20-22,24-25,38-40H2,1-5H3/b17-11+/t30-,31-,36?/m1/s1.

What are the key properties of (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide?

(2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide has a molecular weight of 611.83 g/mol, XLogP of 4.34, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-3-amino-5-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-N-(2-aminopropan-2-yl)-2-benzyl-N,3-dimethyl-6-naphthalen-2-yl-4-oxohexanamide is sourced from PubChem (CID 70879301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).