(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C31H46N4O6S — CID 118447359

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)C(N)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C31H46N4O6S/c1-8-19(4)27(32)30(38)35(7)25(18(2)3)16-26(41-21(6)36)29-34-24(17-42-29)28(37)33-23(14-20(5)31(39)40)15-22-12-10-9-11-13-22/h9-13,17-20,23,25-27H,8,14-16,32H2,1-7H3,(H,33,37)(H,39,40)/t19-,20-,23+,25+,26+,27?/m0/s1
InChIKeySVZHQNMMRNJPSD-SZDYPYFGSA-N
MW602.80 g/mol
LogP4.45
Rot. Bonds16

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 118447359) has the molecular formula C31H46N4O6S and a molecular weight of 602.80 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID118447359
Molecular FormulaC31H46N4O6S
Molecular Weight602.80 g/mol
Exact Mass602.31
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)C(N)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C31H46N4O6S/c1-8-19(4)27(32)30(38)35(7)25(18(2)3)16-26(41-21(6)36)29-34-24(17-42-29)28(37)33-23(14-20(5)31(39)40)15-22-12-10-9-11-13-22/h9-13,17-20,23,25-27H,8,14-16,32H2,1-7H3,(H,33,37)(H,39,40)/t19-,20-,23+,25+,26+,27?/m0/s1
InChIKeySVZHQNMMRNJPSD-SZDYPYFGSA-N
XLogP4.45
TPSA151.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.80
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343267
4-[[2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methyl-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137407038
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-aminobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158558891
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360357
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-azabicyclo[2.2.2]octane-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134133046
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[(4-acetamidocubane-1-carbonyl)amino]-3-methylpentanoyl]-methylamino]-1-acetyloxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 122521443
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 118447359) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)C(N)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is SVZHQNMMRNJPSD-SZDYPYFGSA-N. The full InChI is InChI=1S/C31H46N4O6S/c1-8-19(4)27(32)30(38)35(7)25(18(2)3)16-26(41-21(6)36)29-34-24(17-42-29)28(37)33-23(14-20(5)31(39)40)15-22-12-10-9-11-13-22/h9-13,17-20,23,25-27H,8,14-16,32H2,1-7H3,(H,33,37)(H,39,40)/t19-,20-,23+,25+,26+,27?/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 602.80 g/mol, XLogP of 4.45, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 118447359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).