(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide

C32H46N4O4S — CID 57234869

IUPAC(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCSCC1)N1CCOCC1
InChIInChI=1S/C32H46N4O4S/c1-25(2)22-30(36-14-18-39-19-15-36)32(38)34-29(31(37)33-12-13-35-16-20-41-21-17-35)23-26-8-10-28(11-9-26)40-24-27-6-4-3-5-7-27/h3-11,25,29-30H,12-24H2,1-2H3,(H,33,37)(H,34,38)/t29-,30+/m0/s1
InChIKeyKTNDLDJYDUJJGP-XZWHSSHBSA-N
MW582.81 g/mol
LogP3.20
Rot. Bonds14

About (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide

(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide (PubChem CID 57234869) has the molecular formula C32H46N4O4S and a molecular weight of 582.81 g/mol. Its IUPAC name is (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide
PubChem CID57234869
Molecular FormulaC32H46N4O4S
Molecular Weight582.81 g/mol
Exact Mass582.32
IUPAC Name(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCSCC1)N1CCOCC1
InChIInChI=1S/C32H46N4O4S/c1-25(2)22-30(36-14-18-39-19-15-36)32(38)34-29(31(37)33-12-13-35-16-20-41-21-17-35)23-26-8-10-28(11-9-26)40-24-27-6-4-3-5-7-27/h3-11,25,29-30H,12-24H2,1-2H3,(H,33,37)(H,34,38)/t29-,30+/m0/s1
InChIKeyKTNDLDJYDUJJGP-XZWHSSHBSA-N
XLogP3.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide with MolForge

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Related Compounds

(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 57106465
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 70058887
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242
2-(dimethylamino)-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 54011896
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 70061011
N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70061137
2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanediamide
CID 18464299
(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 57270353
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide?
The IUPAC name of (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide (CID 57234869) is (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide.
What is the SMILES notation for (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide?
The canonical SMILES for (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide is CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCSCC1)N1CCOCC1.
What is the InChIKey of (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide?
The InChIKey is KTNDLDJYDUJJGP-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H46N4O4S/c1-25(2)22-30(36-14-18-39-19-15-36)32(38)34-29(31(37)33-12-13-35-16-20-41-21-17-35)23-26-8-10-28(11-9-26)40-24-27-6-4-3-5-7-27/h3-11,25,29-30H,12-24H2,1-2H3,(H,33,37)(H,34,38)/t29-,30+/m0/s1.
What are the key properties of (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide?
(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide has a molecular weight of 582.81 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 57234869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).