2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

C29H48N4O7S — CID 15953724

IUPAC2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C29H48N4O7S/c1-8-19(6)25(31-26(36)21-11-9-10-12-32(21)7)28(37)33(16-40-24(35)13-17(2)3)22(18(4)5)14-23(34)27-30-20(15-41-27)29(38)39/h15,17-19,21-23,25,34H,8-14,16H2,1-7H3,(H,31,36)(H,38,39)/t19-,21+,22+,23+,25-/m0/s1
InChIKeyQXUXVKYPBVMWAN-FFQWJZDTSA-N
MW596.79 g/mol
LogP3.68
Rot. Bonds15

About 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 15953724) has the molecular formula C29H48N4O7S and a molecular weight of 596.79 g/mol. Its IUPAC name is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID15953724
Molecular FormulaC29H48N4O7S
Molecular Weight596.79 g/mol
Exact Mass596.32
IUPAC Name2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C29H48N4O7S/c1-8-19(6)25(31-26(36)21-11-9-10-12-32(21)7)28(37)33(16-40-24(35)13-17(2)3)22(18(4)5)14-23(34)27-30-20(15-41-27)29(38)39/h15,17-19,21-23,25,34H,8-14,16H2,1-7H3,(H,31,36)(H,38,39)/t19-,21+,22+,23+,25-/m0/s1
InChIKeyQXUXVKYPBVMWAN-FFQWJZDTSA-N
XLogP3.68
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.79
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 15953724) is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QXUXVKYPBVMWAN-FFQWJZDTSA-N. The full InChI is InChI=1S/C29H48N4O7S/c1-8-19(6)25(31-26(36)21-11-9-10-12-32(21)7)28(37)33(16-40-24(35)13-17(2)3)22(18(4)5)14-23(34)27-30-20(15-41-27)29(38)39/h15,17-19,21-23,25,34H,8-14,16H2,1-7H3,(H,31,36)(H,38,39)/t19-,21+,22+,23+,25-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 596.79 g/mol, XLogP of 3.68, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 15953724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).