N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide

C29H39N5O5S — CID 69117589

About N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide

N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide (PubChem CID 69117589) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide
• PubChem CID: 69117589
• Molecular Formula: C29H39N5O5S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.27
• IUPAC Name: N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C(CCCCN)NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
• InChI: InChI=1S/C29H39N5O5S/c1-17(2)15-23(28(37)33-21-12-14-39-29(21)38)34-27(36)20(8-5-6-13-30)32-26(35)18-10-11-25-22(16-18)31-19-7-3-4-9-24(19)40-25/h3-4,7,9-11,16-17,20-21,23,29,31,38H,5-6,8,12-15,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t20?,21-,23-,29?/m0/s1
• InChIKey: INZDEWVIAYHBTC-ZWDDOBEASA-N
• XLogP: 2.88
• TPSA: 154.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	6
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 N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide?

The IUPAC name of N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide (CID 69117589) is N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide.

What is the SMILES notation for N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide?

The canonical SMILES for N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide is CC(C)C[C@H](NC(=O)C(CCCCN)NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O.

What is the InChIKey of N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide?

The InChIKey is INZDEWVIAYHBTC-ZWDDOBEASA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-17(2)15-23(28(37)33-21-12-14-39-29(21)38)34-27(36)20(8-5-6-13-30)32-26(35)18-10-11-25-22(16-18)31-19-7-3-4-9-24(19)40-25/h3-4,7,9-11,16-17,20-21,23,29,31,38H,5-6,8,12-15,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t20?,21-,23-,29?/m0/s1.

What are the key properties of N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide?

N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 2.88, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide is sourced from PubChem (CID 69117589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).