2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate

C37H56N6O7S — CID 144894929

About 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate

2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate (PubChem CID 144894929) has the molecular formula C37H56N6O7S and a molecular weight of 728.96 g/mol. Its IUPAC name is 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate
• PubChem CID: 144894929
• Molecular Formula: C37H56N6O7S
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.39
• IUPAC Name: 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate
• SMILES: C#CCCCC(=O)NCCOCCOC(=O)NNC(=O)[C@@H](C)CC(Cc1ccc(C)cc1)NC(=O)c1csc(C(CC(N)C(C)C)OCCC)n1
• InChI: InChI=1S/C37H56N6O7S/c1-7-9-10-11-33(44)39-16-18-48-19-20-50-37(47)43-42-34(45)27(6)21-29(22-28-14-12-26(5)13-15-28)40-35(46)31-24-51-36(41-31)32(49-17-8-2)23-30(38)25(3)4/h1,12-15,24-25,27,29-30,32H,8-11,16-23,38H2,2-6H3,(H,39,44)(H,40,46)(H,42,45)(H,43,47)/t27-,29?,30?,32?/m0/s1
• InChIKey: XZKUBDGCETVUHD-AOOBWOKTSA-N
• XLogP: 4.35
• TPSA: 183.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.96
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate?

The IUPAC name of 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate (CID 144894929) is 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate.

What is the SMILES notation for 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate?

The canonical SMILES for 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate is C#CCCCC(=O)NCCOCCOC(=O)NNC(=O)[C@@H](C)CC(Cc1ccc(C)cc1)NC(=O)c1csc(C(CC(N)C(C)C)OCCC)n1.

What is the InChIKey of 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate?

The InChIKey is XZKUBDGCETVUHD-AOOBWOKTSA-N. The full InChI is InChI=1S/C37H56N6O7S/c1-7-9-10-11-33(44)39-16-18-48-19-20-50-37(47)43-42-34(45)27(6)21-29(22-28-14-12-26(5)13-15-28)40-35(46)31-24-51-36(41-31)32(49-17-8-2)23-30(38)25(3)4/h1,12-15,24-25,27,29-30,32H,8-11,16-23,38H2,2-6H3,(H,39,44)(H,40,46)(H,42,45)(H,43,47)/t27-,29?,30?,32?/m0/s1.

What are the key properties of 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate?

2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate has a molecular weight of 728.96 g/mol, XLogP of 4.35, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(hex-5-ynoylamino)ethoxy]ethyl N-[[(2S)-4-[[2-(3-amino-4-methyl-1-propoxypentyl)-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoyl]amino]carbamate is sourced from PubChem (CID 144894929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).