2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid

C29H46N4O6S — CID 137396811

About 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137396811) has the molecular formula C29H46N4O6S and a molecular weight of 578.78 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 137396811
• Molecular Formula: C29H46N4O6S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.31
• IUPAC Name: 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid
• SMILES: C=C(C)[C@@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(CC)CC
• InChI: InChI=1S/C29H46N4O6S/c1-8-14-33(23(18(4)5)16-24(39-19(6)34)27-30-21(17-40-27)29(37)38)28(36)25(20(9-2)10-3)31-26(35)22-13-11-12-15-32(22)7/h17,20,22-25H,4,8-16H2,1-3,5-7H3,(H,31,35)(H,37,38)/t22-,23-,24-,25+/m1/s1
• InChIKey: NSKGSRQEHXAWGW-VPBXCIAMSA-N
• XLogP: 4.42
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid (CID 137396811) is 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid is C=C(C)[C@@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(CC)CC.

What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NSKGSRQEHXAWGW-VPBXCIAMSA-N. The full InChI is InChI=1S/C29H46N4O6S/c1-8-14-33(23(18(4)5)16-24(39-19(6)34)27-30-21(17-40-27)29(37)38)28(36)25(20(9-2)10-3)31-26(35)22-13-11-12-15-32(22)7/h17,20,22-25H,4,8-16H2,1-3,5-7H3,(H,31,35)(H,37,38)/t22-,23-,24-,25+/m1/s1.

What are the key properties of 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 578.78 g/mol, XLogP of 4.42, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-4-methylpent-4-enyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137396811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).