(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

C38H54N4O7 — CID 137495966

About (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (PubChem CID 137495966) has the molecular formula C38H54N4O7 and a molecular weight of 678.87 g/mol. Its IUPAC name is (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
• PubChem CID: 137495966
• Molecular Formula: C38H54N4O7
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.40
• IUPAC Name: (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C38H54N4O7/c1-23(2)29(21-24(3)33(45)40-28(36(48)49)19-20-30(43)44)42(10)35(47)32(37(4,5)6)41-34(46)31(39-9)38(7,8)27-18-14-17-26(22-27)25-15-12-11-13-16-25/h11-18,21-23,28-29,31-32,39H,19-20H2,1-10H3,(H,40,45)(H,41,46)(H,43,44)(H,48,49)/b24-21+/t28-,29-,31-,32-/m1/s1
• InChIKey: CMKNDINUINCEDE-CZXZOCDJSA-N
• XLogP: 4.61
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (CID 137495966) is (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(-c2ccccc2)c1.

What is the InChIKey of (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

The InChIKey is CMKNDINUINCEDE-CZXZOCDJSA-N. The full InChI is InChI=1S/C38H54N4O7/c1-23(2)29(21-24(3)33(45)40-28(36(48)49)19-20-30(43)44)42(10)35(47)32(37(4,5)6)41-34(46)31(39-9)38(7,8)27-18-14-17-26(22-27)25-15-12-11-13-16-25/h11-18,21-23,28-29,31-32,39H,19-20H2,1-10H3,(H,40,45)(H,41,46)(H,43,44)(H,48,49)/b24-21+/t28-,29-,31-,32-/m1/s1.

What are the key properties of (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid has a molecular weight of 678.87 g/mol, XLogP of 4.61, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 137495966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).