(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

C31H42N4O5S — CID 11421890

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)CCc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIInChI=1S/C31H42N4O5S/c1-18(2)15-24(29(37)35-25(16-19(3)4)30(38)34-22-13-14-40-31(22)39)33-28(36)12-10-20-9-11-27-23(17-20)32-21-7-5-6-8-26(21)41-27/h5-9,11,17-19,22,24-25,31-32,39H,10,12-16H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t22-,24-,25-,31?/m0/s1
InChIKeyZOBGGAIYJYPPGQ-ZVUCNBDQSA-N
MW582.77 g/mol
LogP4.11
Rot. Bonds12

About (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

(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 (PubChem CID 11421890) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11421890
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)CCc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIInChI=1S/C31H42N4O5S/c1-18(2)15-24(29(37)35-25(16-19(3)4)30(38)34-22-13-14-40-31(22)39)33-28(36)12-10-20-9-11-27-23(17-20)32-21-7-5-6-8-26(21)41-27/h5-9,11,17-19,22,24-25,31-32,39H,10,12-16H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t22-,24-,25-,31?/m0/s1
InChIKeyZOBGGAIYJYPPGQ-ZVUCNBDQSA-N
XLogP4.11
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 24782625
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
(2S)-N-[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]pentanamide
CID 11238764
[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate
CID 10231292
(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 11421647
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxooxolan-3-yl]amino]pentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 10274936
N-[1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 67698271
N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 54417217
N-(2-hydroxyoxolan-3-yl)-4-methyl-2-(phenylcarbamothioylamino)pentanamide
CID 23062313
N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide
CID 69196278
4-chloro-N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 22444822

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)CCc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O.
What is the InChIKey of (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?
The InChIKey is ZOBGGAIYJYPPGQ-ZVUCNBDQSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-18(2)15-24(29(37)35-25(16-19(3)4)30(38)34-22-13-14-40-31(22)39)33-28(36)12-10-20-9-11-27-23(17-20)32-21-7-5-6-8-26(21)41-27/h5-9,11,17-19,22,24-25,31-32,39H,10,12-16H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t22-,24-,25-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.77 g/mol, XLogP of 4.11, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11421890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).