methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate

C34H58N4O5S — CID 161202649

About methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate

methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 161202649) has the molecular formula C34H58N4O5S and a molecular weight of 634.93 g/mol. Its IUPAC name is methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 161202649
• Molecular Formula: C34H58N4O5S
• Molecular Weight: 634.93 g/mol
• Exact Mass: 634.41
• IUPAC Name: methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate
• SMILES: C.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NC(CCSC)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C33H54N4O5S.CH4/c1-21(2)25(20-22(3)28(38)35-24(18-19-43-12)31(41)42-11)37(10)30(40)27(32(4,5)6)36-29(39)26(34-9)33(7,8)23-16-14-13-15-17-23;/h13-17,20-21,24-27,34H,18-19H2,1-12H3,(H,35,38)(H,36,39);1H4/b22-20+;/t24?,25-,26-,27-;/m1./s1
• InChIKey: UVEMCOQVXWGGKL-UXLJMIKDSA-N
• XLogP: 4.56
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.93
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate (CID 161202649) is methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate is C.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NC(CCSC)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is UVEMCOQVXWGGKL-UXLJMIKDSA-N. The full InChI is InChI=1S/C33H54N4O5S.CH4/c1-21(2)25(20-22(3)28(38)35-24(18-19-43-12)31(41)42-11)37(10)30(40)27(32(4,5)6)36-29(39)26(34-9)33(7,8)23-16-14-13-15-17-23;/h13-17,20-21,24-27,34H,18-19H2,1-12H3,(H,35,38)(H,36,39);1H4/b22-20+;/t24?,25-,26-,27-;/m1./s1.

What are the key properties of methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate?

methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 634.93 g/mol, XLogP of 4.56, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 161202649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).