benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate

C37H50N6O7S — CID 86757665

About benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate

benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate (PubChem CID 86757665) has the molecular formula C37H50N6O7S and a molecular weight of 722.91 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate
• PubChem CID: 86757665
• Molecular Formula: C37H50N6O7S
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.35
• IUPAC Name: benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate
• SMILES: CCC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nncs1)N(C=O)OC1CCCCO1
• InChI: InChI=1S/C37H50N6O7S/c1-2-14-32(43(27-44)50-33-22-10-12-24-48-33)30(20-13-19-28-15-5-3-6-16-28)34(45)40-31(35(46)41-36-42-39-26-51-36)21-9-11-23-38-37(47)49-25-29-17-7-4-8-18-29/h3-8,15-18,26-27,30-33H,2,9-14,19-25H2,1H3,(H,38,47)(H,40,45)(H,41,42,46)/t30-,31+,32+,33?/m1/s1
• InChIKey: QEFNWOVDEDKNBH-XLEWBJRTSA-N
• XLogP: 5.78
• TPSA: 161.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate (CID 86757665) is benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate is CCC[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nncs1)N(C=O)OC1CCCCO1.

What is the InChIKey of benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate?

The InChIKey is QEFNWOVDEDKNBH-XLEWBJRTSA-N. The full InChI is InChI=1S/C37H50N6O7S/c1-2-14-32(43(27-44)50-33-22-10-12-24-48-33)30(20-13-19-28-15-5-3-6-16-28)34(45)40-31(35(46)41-36-42-39-26-51-36)21-9-11-23-38-37(47)49-25-29-17-7-4-8-18-29/h3-8,15-18,26-27,30-33H,2,9-14,19-25H2,1H3,(H,38,47)(H,40,45)(H,41,42,46)/t30-,31+,32+,33?/m1/s1.

What are the key properties of benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate?

benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate has a molecular weight of 722.91 g/mol, XLogP of 5.78, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate is sourced from PubChem (CID 86757665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).