(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

C31H42N4O6S — CID 11238764

IUPAC(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
SMILESCOC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C31H42N4O6S/c1-18(2)14-24(29(37)35-25(15-19(3)4)30(38)34-22-12-13-40-31(22)39-5)33-28(36)17-41-20-10-11-27-23(16-20)32-21-8-6-7-9-26(21)42-27/h6-11,16,18-19,22,24-25,31-32H,12-15,17H2,1-5H3,(H,33,36)(H,34,38)(H,35,37)/t22-,24-,25-,31?/m0/s1
InChIKeyZQKUHHSJKKDNJV-ZVUCNBDQSA-N
MW598.77 g/mol
LogP4.21
Rot. Bonds13

About (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

(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 (PubChem CID 11238764) has the molecular formula C31H42N4O6S and a molecular weight of 598.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11238764
Molecular FormulaC31H42N4O6S
Molecular Weight598.77 g/mol
Exact Mass598.28
IUPAC Name(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
SMILESCOC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C31H42N4O6S/c1-18(2)14-24(29(37)35-25(15-19(3)4)30(38)34-22-12-13-40-31(22)39-5)33-28(36)17-41-20-10-11-27-23(16-20)32-21-8-6-7-9-26(21)42-27/h6-11,16,18-19,22,24-25,31-32H,12-15,17H2,1-5H3,(H,33,36)(H,34,38)(H,35,37)/t22-,24-,25-,31?/m0/s1
InChIKeyZQKUHHSJKKDNJV-ZVUCNBDQSA-N
XLogP4.21
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

N-[(3S)-2-methoxyoxolan-3-yl]-4-methyl-2-[3-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]propyl]pentanamide
CID 69196278
(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
(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 11421647
N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 24782625
N-[(2S)-1-[[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenoxazine-2-carboxamide
CID 69199050
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-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxooxolan-3-yl]amino]pentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 10274936
(2S)-2-[[amino(10H-phenothiazin-2-yl)methylidene]amino]-4-methyl-N-[(3S)-2-(naphthalen-2-ylmethoxy)oxolan-3-yl]pentanamide;hydroiodide
CID 68704583
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
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
CID 71739978
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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (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?
The InChIKey is ZQKUHHSJKKDNJV-ZVUCNBDQSA-N. The full InChI is InChI=1S/C31H42N4O6S/c1-18(2)14-24(29(37)35-25(15-19(3)4)30(38)34-22-12-13-40-31(22)39-5)33-28(36)17-41-20-10-11-27-23(16-20)32-21-8-6-7-9-26(21)42-27/h6-11,16,18-19,22,24-25,31-32H,12-15,17H2,1-5H3,(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-methoxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]pentanamide?
(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 has a molecular weight of 598.77 g/mol, XLogP of 4.21, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11238764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).