dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

C32H52N4O7S — CID 154614566

About dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (PubChem CID 154614566) has the molecular formula C32H52N4O7S and a molecular weight of 636.86 g/mol. Its IUPAC name is dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• PubChem CID: 154614566
• Molecular Formula: C32H52N4O7S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.36
• IUPAC Name: dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• 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)OC)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1cccs1
• InChI: InChI=1S/C32H52N4O7S/c1-19(2)22(18-20(3)27(38)34-21(30(41)43-12)15-16-24(37)42-11)36(10)29(40)26(31(4,5)6)35-28(39)25(33-9)32(7,8)23-14-13-17-44-23/h13-14,17-19,21-22,25-26,33H,15-16H2,1-12H3,(H,34,38)(H,35,39)/b20-18+/t21-,22-,25-,26-/m1/s1
• InChIKey: DNBNIKJLJUDZAG-GWWUYKGKSA-N
• XLogP: 3.18
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (CID 154614566) is dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

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

The canonical SMILES for dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate 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)OC)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1cccs1.

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

The InChIKey is DNBNIKJLJUDZAG-GWWUYKGKSA-N. The full InChI is InChI=1S/C32H52N4O7S/c1-19(2)22(18-20(3)27(38)34-21(30(41)43-12)15-16-24(37)42-11)36(10)29(40)26(31(4,5)6)35-28(39)25(33-9)32(7,8)23-14-13-17-44-23/h13-14,17-19,21-22,25-26,33H,15-16H2,1-12H3,(H,34,38)(H,35,39)/b20-18+/t21-,22-,25-,26-/m1/s1.

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

dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate has a molecular weight of 636.86 g/mol, XLogP of 3.18, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is sourced from PubChem (CID 154614566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).