(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide

C29H30N4O6S — CID 11421647

IUPAC(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESO=C(COc1ccc2c(c1)Nc1ccccc1S2)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIInChI=1S/C29H30N4O6S/c34-26(32-23(14-18-6-2-1-3-7-18)28(36)33-21-12-13-38-29(21)37)16-30-27(35)17-39-19-10-11-25-22(15-19)31-20-8-4-5-9-24(20)40-25/h1-11,15,21,23,29,31,37H,12-14,16-17H2,(H,30,35)(H,32,34)(H,33,36)/t21-,23-,29?/m0/s1
InChIKeyLCZYZPSDTYXCQI-AIOIJQMESA-N
MW562.65 g/mol
LogP2.34
Rot. Bonds10

About (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide

(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 11421647) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide
PubChem CID11421647
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC Name(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESO=C(COc1ccc2c(c1)Nc1ccccc1S2)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIInChI=1S/C29H30N4O6S/c34-26(32-23(14-18-6-2-1-3-7-18)28(36)33-21-12-13-38-29(21)37)16-30-27(35)17-39-19-10-11-25-22(15-19)31-20-8-4-5-9-24(20)40-25/h1-11,15,21,23,29,31,37H,12-14,16-17H2,(H,30,35)(H,32,34)(H,33,36)/t21-,23-,29?/m0/s1
InChIKeyLCZYZPSDTYXCQI-AIOIJQMESA-N
XLogP2.34
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[3-(10H-phenothiazin-2-yl)propanoylamino]pentanamide
CID 11421890
N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 24782625
N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide
CID 69196278
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
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
3-cyclopropyl-2-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propanoic acid
CID 120535828
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxooxolan-3-yl]amino]pentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 10274936
N-hydroxy-2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 71601395
(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide
CID 68704583
N-[(S)-cyclopropyl(phenyl)methyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 38217020
N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 54417217

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide (CID 11421647) is (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide is O=C(COc1ccc2c(c1)Nc1ccccc1S2)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCOC1O.
What is the InChIKey of (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is LCZYZPSDTYXCQI-AIOIJQMESA-N. The full InChI is InChI=1S/C29H30N4O6S/c34-26(32-23(14-18-6-2-1-3-7-18)28(36)33-21-12-13-38-29(21)37)16-30-27(35)17-39-19-10-11-25-22(15-19)31-20-8-4-5-9-24(20)40-25/h1-11,15,21,23,29,31,37H,12-14,16-17H2,(H,30,35)(H,32,34)(H,33,36)/t21-,23-,29?/m0/s1.
What are the key properties of (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide?
(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 562.65 g/mol, XLogP of 2.34, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 11421647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).