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

C30H48N4O8S — CID 44603957

IUPAC2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(=O)OCN(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/C30H48N4O8S/c1-8-12-25(36)41-17-34(29(38)26(19(5)9-2)32-27(37)22-13-10-11-14-33(22)7)23(18(3)4)15-24(42-20(6)35)28-31-21(16-43-28)30(39)40/h16,18-19,22-24,26H,8-15,17H2,1-7H3,(H,32,37)(H,39,40)/t19-,22+,23+,24+,26-/m0/s1
InChIKeyAHMNITOEWWEJHB-CDTSBTHOSA-N
MW624.80 g/mol
LogP4.00
Rot. Bonds16

About 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(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-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 44603957) has the molecular formula C30H48N4O8S and a molecular weight of 624.80 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(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-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID44603957
Molecular FormulaC30H48N4O8S
Molecular Weight624.80 g/mol
Exact Mass624.32
IUPAC Name2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(=O)OCN(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/C30H48N4O8S/c1-8-12-25(36)41-17-34(29(38)26(19(5)9-2)32-27(37)22-13-10-11-14-33(22)7)23(18(3)4)15-24(42-20(6)35)28-31-21(16-43-28)30(39)40/h16,18-19,22-24,26H,8-15,17H2,1-7H3,(H,32,37)(H,39,40)/t19-,22+,23+,24+,26-/m0/s1
InChIKeyAHMNITOEWWEJHB-CDTSBTHOSA-N
XLogP4.00
TPSA155.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(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-[butanoyloxymethyl-[(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-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 44603957) is 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(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-[butanoyloxymethyl-[(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-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is CCCC(=O)OCN(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-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AHMNITOEWWEJHB-CDTSBTHOSA-N. The full InChI is InChI=1S/C30H48N4O8S/c1-8-12-25(36)41-17-34(29(38)26(19(5)9-2)32-27(37)22-13-10-11-14-33(22)7)23(18(3)4)15-24(42-20(6)35)28-31-21(16-43-28)30(39)40/h16,18-19,22-24,26H,8-15,17H2,1-7H3,(H,32,37)(H,39,40)/t19-,22+,23+,24+,26-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(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-[butanoyloxymethyl-[(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 624.80 g/mol, XLogP of 4.00, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(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 44603957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).