2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid

C41H62N8O10S2 — CID 138857335

About 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid

2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138857335) has the molecular formula C41H62N8O10S2 and a molecular weight of 891.13 g/mol. Its IUPAC name is 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 138857335
• Molecular Formula: C41H62N8O10S2
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.40
• IUPAC Name: 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C(O)C(N)c3nc(C(=O)O)cs3)cs2)CC1
• InChI: InChI=1S/C41H62N8O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32(53)46-27(20-31(42)52)38(57)45-25(2)15-16-26(50)19-34(55)49-41(17-18-41)30(51)21-33(54)44-22-35-47-28(23-60-35)37(56)36(43)39-48-29(24-61-39)40(58)59/h23-25,27,36-37,56H,3-22,43H2,1-2H3,(H2,42,52)(H,44,54)(H,45,57)(H,46,53)(H,49,55)(H,58,59)/t25-,27+,36?,37?/m0/s1
• InChIKey: UXRYCXUTWUGWTE-PBVIIODLSA-N
• XLogP: 3.56
• TPSA: 302.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid (CID 138857335) is 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C(O)C(N)c3nc(C(=O)O)cs3)cs2)CC1.

What is the InChIKey of 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is UXRYCXUTWUGWTE-PBVIIODLSA-N. The full InChI is InChI=1S/C41H62N8O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32(53)46-27(20-31(42)52)38(57)45-25(2)15-16-26(50)19-34(55)49-41(17-18-41)30(51)21-33(54)44-22-35-47-28(23-60-35)37(56)36(43)39-48-29(24-61-39)40(58)59/h23-25,27,36-37,56H,3-22,43H2,1-2H3,(H2,42,52)(H,44,54)(H,45,57)(H,46,53)(H,49,55)(H,58,59)/t25-,27+,36?,37?/m0/s1.

What are the key properties of 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid?

2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 891.13 g/mol, XLogP of 3.56, 32 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-amino-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-2-hydroxyethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138857335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).