N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C30H44N6O7S — CID 25126052

IUPACN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C30H44N6O7S/c1-18(2)10-22(26(37)30(5)16-42-30)32-28(39)24(12-20-15-44-17-31-20)34-27(38)23(11-19(3)4)33-29(40)25-13-21(43-35-25)14-36-6-8-41-9-7-36/h13,15,17-19,22-24H,6-12,14,16H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-,30+/m0/s1
InChIKeyFGCJQORTUAJPJC-ZUHGBKBGSA-N
MW632.78 g/mol
LogP1.72
Rot. Bonds16

About N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 25126052) has the molecular formula C30H44N6O7S and a molecular weight of 632.78 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID25126052
Molecular FormulaC30H44N6O7S
Molecular Weight632.78 g/mol
Exact Mass632.30
IUPAC NameN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C30H44N6O7S/c1-18(2)10-22(26(37)30(5)16-42-30)32-28(39)24(12-20-15-44-17-31-20)34-27(38)23(11-19(3)4)33-29(40)25-13-21(43-35-25)14-36-6-8-41-9-7-36/h13,15,17-19,22-24H,6-12,14,16H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-,30+/m0/s1
InChIKeyFGCJQORTUAJPJC-ZUHGBKBGSA-N
XLogP1.72
TPSA168.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 25126052) is N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is CC(C)C[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is FGCJQORTUAJPJC-ZUHGBKBGSA-N. The full InChI is InChI=1S/C30H44N6O7S/c1-18(2)10-22(26(37)30(5)16-42-30)32-28(39)24(12-20-15-44-17-31-20)34-27(38)23(11-19(3)4)33-29(40)25-13-21(43-35-25)14-36-6-8-41-9-7-36/h13,15,17-19,22-24H,6-12,14,16H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-,30+/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 632.78 g/mol, XLogP of 1.72, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25126052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).