2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

C31H51N5O7S — CID 56640303

IUPAC2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCNC(=O)CN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C31H51N5O7S/c1-8-10-14-32-26(38)17-36(30(40)27(20(5)9-2)34-28(39)23-13-11-12-15-35(23)7)24(19(3)4)16-25(43-21(6)37)29-33-22(18-44-29)31(41)42/h18-20,23-25,27H,8-17H2,1-7H3,(H,32,38)(H,34,39)(H,41,42)/t20-,23+,24+,25+,27-/m0/s1
InChIKeyQUQMAUXIVNUNNX-WSXDNQGXSA-N
MW637.84 g/mol
LogP3.62
Rot. Bonds17

About 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 56640303) has the molecular formula C31H51N5O7S and a molecular weight of 637.84 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID56640303
Molecular FormulaC31H51N5O7S
Molecular Weight637.84 g/mol
Exact Mass637.35
IUPAC Name2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCNC(=O)CN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C31H51N5O7S/c1-8-10-14-32-26(38)17-36(30(40)27(20(5)9-2)34-28(39)23-13-11-12-15-35(23)7)24(19(3)4)16-25(43-21(6)37)29-33-22(18-44-29)31(41)42/h18-20,23-25,27H,8-17H2,1-7H3,(H,32,38)(H,34,39)(H,41,42)/t20-,23+,24+,25+,27-/m0/s1
InChIKeyQUQMAUXIVNUNNX-WSXDNQGXSA-N
XLogP3.62
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.84
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 56640303) is 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is CCCCNC(=O)CN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QUQMAUXIVNUNNX-WSXDNQGXSA-N. The full InChI is InChI=1S/C31H51N5O7S/c1-8-10-14-32-26(38)17-36(30(40)27(20(5)9-2)34-28(39)23-13-11-12-15-35(23)7)24(19(3)4)16-25(43-21(6)37)29-33-22(18-44-29)31(41)42/h18-20,23-25,27H,8-17H2,1-7H3,(H,32,38)(H,34,39)(H,41,42)/t20-,23+,24+,25+,27-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 637.84 g/mol, XLogP of 3.62, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-acetyloxy-3-[[2-(butylamino)-2-oxoethyl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 56640303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).