(2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid

C30H46N4O6S2 — CID 147321707

IUPAC(2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H](C)CC(=O)NCc1nc(C(=O)NC2(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cs1
InChIInChI=1S/C30H46N4O6S2/c1-5-6-7-8-9-13-25(36)41-16-11-10-12-21(4)17-23(35)31-18-24-32-22(19-42-24)27(37)34-30(14-15-30)29(40)33-26(20(2)3)28(38)39/h10,12,19-21,26H,5-9,11,13-18H2,1-4H3,(H,31,35)(H,33,40)(H,34,37)(H,38,39)/b12-10+/t21-,26+/m1/s1
InChIKeyCZXVMHACUITVJM-FOVHPINOSA-N
MW622.85 g/mol
LogP4.84
Rot. Bonds20

About (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid (PubChem CID 147321707) has the molecular formula C30H46N4O6S2 and a molecular weight of 622.85 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid
PubChem CID147321707
Molecular FormulaC30H46N4O6S2
Molecular Weight622.85 g/mol
Exact Mass622.29
IUPAC Name(2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H](C)CC(=O)NCc1nc(C(=O)NC2(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cs1
InChIInChI=1S/C30H46N4O6S2/c1-5-6-7-8-9-13-25(36)41-16-11-10-12-21(4)17-23(35)31-18-24-32-22(19-42-24)27(37)34-30(14-15-30)29(40)33-26(20(2)3)28(38)39/h10,12,19-21,26H,5-9,11,13-18H2,1-4H3,(H,31,35)(H,33,40)(H,34,37)(H,38,39)/b12-10+/t21-,26+/m1/s1
InChIKeyCZXVMHACUITVJM-FOVHPINOSA-N
XLogP4.84
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate
CID 145152517
2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123173495
[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]butanoate
CID 71467495
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123517406
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 54962722
2-[[heptanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 3399602
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid (CID 147321707) is (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid is CCCCCCCC(=O)SCC/C=C/[C@@H](C)CC(=O)NCc1nc(C(=O)NC2(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cs1.
What is the InChIKey of (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid?
The InChIKey is CZXVMHACUITVJM-FOVHPINOSA-N. The full InChI is InChI=1S/C30H46N4O6S2/c1-5-6-7-8-9-13-25(36)41-16-11-10-12-21(4)17-23(35)31-18-24-32-22(19-42-24)27(37)34-30(14-15-30)29(40)33-26(20(2)3)28(38)39/h10,12,19-21,26H,5-9,11,13-18H2,1-4H3,(H,31,35)(H,33,40)(H,34,37)(H,38,39)/b12-10+/t21-,26+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid has a molecular weight of 622.85 g/mol, XLogP of 4.84, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 147321707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).