benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate

C38H47N5O7S — CID 69117797

About benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate

benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate (PubChem CID 69117797) has the molecular formula C38H47N5O7S and a molecular weight of 717.89 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate
• PubChem CID: 69117797
• Molecular Formula: C38H47N5O7S
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.32
• IUPAC Name: benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate
• SMILES: COC1OCC[C@@H]1N(C(=O)OCc1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2c(c1)Nc1ccccc1S2
• InChI: InChI=1S/C38H47N5O7S/c1-24(2)21-30(36(46)43(31-18-20-49-37(31)48-3)38(47)50-23-25-11-5-4-6-12-25)42-35(45)28(14-9-10-19-39)41-34(44)26-16-17-33-29(22-26)40-27-13-7-8-15-32(27)51-33/h4-8,11-13,15-17,22,24,28,30-31,37,40H,9-10,14,18-21,23,39H2,1-3H3,(H,41,44)(H,42,45)/t28-,30-,31-,37?/m0/s1
• InChIKey: BVWDYTKVKMZWSM-HURCAPFYSA-N
• XLogP: 5.58
• TPSA: 161.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate (CID 69117797) is benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate is COC1OCC[C@@H]1N(C(=O)OCc1ccccc1)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2c(c1)Nc1ccccc1S2.

What is the InChIKey of benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate?

The InChIKey is BVWDYTKVKMZWSM-HURCAPFYSA-N. The full InChI is InChI=1S/C38H47N5O7S/c1-24(2)21-30(36(46)43(31-18-20-49-37(31)48-3)38(47)50-23-25-11-5-4-6-12-25)42-35(45)28(14-9-10-19-39)41-34(44)26-16-17-33-29(22-26)40-27-13-7-8-15-32(27)51-33/h4-8,11-13,15-17,22,24,28,30-31,37,40H,9-10,14,18-21,23,39H2,1-3H3,(H,41,44)(H,42,45)/t28-,30-,31-,37?/m0/s1.

What are the key properties of benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate?

benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate has a molecular weight of 717.89 g/mol, XLogP of 5.58, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate is sourced from PubChem (CID 69117797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).