2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide

C33H61N5O4S — CID 170011237

About 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide

2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 170011237) has the molecular formula C33H61N5O4S and a molecular weight of 623.95 g/mol. Its IUPAC name is 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 170011237
• Molecular Formula: C33H61N5O4S
• Molecular Weight: 623.95 g/mol
• Exact Mass: 623.44
• IUPAC Name: 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCCCN(C(=O)[C@@H](NCC1CCCCN1CCO)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)NC)cs1)C(C)C
• InChI: InChI=1S/C33H61N5O4S/c1-8-11-12-14-18-38(28(24(4)5)21-29(42-10-3)32-36-27(23-43-32)31(40)34-7)33(41)30(25(6)9-2)35-22-26-16-13-15-17-37(26)19-20-39/h23-26,28-30,35,39H,8-22H2,1-7H3,(H,34,40)/t25-,26?,28+,29+,30-/m0/s1
• InChIKey: WIHSLCXSWYWPQN-NKYZZCJPSA-N
• XLogP: 5.26
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.95
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 170011237) is 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide is CCCCCCN(C(=O)[C@@H](NCC1CCCCN1CCO)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)NC)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is WIHSLCXSWYWPQN-NKYZZCJPSA-N. The full InChI is InChI=1S/C33H61N5O4S/c1-8-11-12-14-18-38(28(24(4)5)21-29(42-10-3)32-36-27(23-43-32)31(40)34-7)33(41)30(25(6)9-2)35-22-26-16-13-15-17-37(26)19-20-39/h23-26,28-30,35,39H,8-22H2,1-7H3,(H,34,40)/t25-,26?,28+,29+,30-/m0/s1.

What are the key properties of 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide?

2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 623.95 g/mol, XLogP of 5.26, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170011237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).