(2S)-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-methylsulfanylbutanoic acid;methane

C33H56N4O5S — CID 159115355

IUPAC(2S)-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-methylsulfanylbutanoic acid;methane
SMILESC.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C32H52N4O5S.CH4/c1-20(2)24(19-21(3)27(37)34-23(30(40)41)17-18-42-11)36(10)29(39)26(31(4,5)6)35-28(38)25(33-9)32(7,8)22-15-13-12-14-16-22;/h12-16,19-20,23-26,33H,17-18H2,1-11H3,(H,34,37)(H,35,38)(H,40,41);1H4/b21-19+;/t23-,24+,25+,26+;/m0./s1
InChIKeyKEZXTCQBRXUGMF-HOSUDWEYSA-N
MW620.90 g/mol
LogP4.47
Rot. Bonds15

About (2S)-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-methylsulfanylbutanoic acid;methane

(2S)-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-methylsulfanylbutanoic acid;methane (PubChem CID 159115355) has the molecular formula C33H56N4O5S and a molecular weight of 620.90 g/mol. Its IUPAC name is (2S)-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-methylsulfanylbutanoic acid;methane.

Molecular Properties

Compound Name(2S)-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-methylsulfanylbutanoic acid;methane
PubChem CID159115355
Molecular FormulaC33H56N4O5S
Molecular Weight620.90 g/mol
Exact Mass620.40
IUPAC Name(2S)-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-methylsulfanylbutanoic acid;methane
SMILESC.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C32H52N4O5S.CH4/c1-20(2)24(19-21(3)27(37)34-23(30(40)41)17-18-42-11)36(10)29(39)26(31(4,5)6)35-28(38)25(33-9)32(7,8)22-15-13-12-14-16-22;/h12-16,19-20,23-26,33H,17-18H2,1-11H3,(H,34,37)(H,35,38)(H,40,41);1H4/b21-19+;/t23-,24+,25+,26+;/m0./s1
InChIKeyKEZXTCQBRXUGMF-HOSUDWEYSA-N
XLogP4.47
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.90
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-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-methylsulfanylbutanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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-methylsulfanylbutanoic acid;methane?
The IUPAC name of (2S)-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-methylsulfanylbutanoic acid;methane (CID 159115355) is (2S)-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-methylsulfanylbutanoic acid;methane.
What is the SMILES notation for (2S)-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-methylsulfanylbutanoic acid;methane?
The canonical SMILES for (2S)-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-methylsulfanylbutanoic acid;methane is C.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-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-methylsulfanylbutanoic acid;methane?
The InChIKey is KEZXTCQBRXUGMF-HOSUDWEYSA-N. The full InChI is InChI=1S/C32H52N4O5S.CH4/c1-20(2)24(19-21(3)27(37)34-23(30(40)41)17-18-42-11)36(10)29(39)26(31(4,5)6)35-28(38)25(33-9)32(7,8)22-15-13-12-14-16-22;/h12-16,19-20,23-26,33H,17-18H2,1-11H3,(H,34,37)(H,35,38)(H,40,41);1H4/b21-19+;/t23-,24+,25+,26+;/m0./s1.
What are the key properties of (2S)-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-methylsulfanylbutanoic acid;methane?
(2S)-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-methylsulfanylbutanoic acid;methane has a molecular weight of 620.90 g/mol, XLogP of 4.47, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-methylsulfanylbutanoic acid;methane is sourced from PubChem (CID 159115355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).