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

C32H45N5O8 — CID 25126381

IUPACN-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOCC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C32H45N5O8/c1-21(2)16-25(28(38)32(3)20-44-32)34-30(40)26(17-22-8-6-5-7-9-22)35-29(39)24(10-13-42-4)33-31(41)27-18-23(45-36-27)19-37-11-14-43-15-12-37/h5-9,18,21,24-26H,10-17,19-20H2,1-4H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25-,26-,32+/m0/s1
InChIKeyNGEHLQSIEQEWQN-PXSDZQOHSA-N
MW627.74 g/mol
LogP1.26
Rot. Bonds17

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

N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 25126381) has the molecular formula C32H45N5O8 and a molecular weight of 627.74 g/mol. Its IUPAC name is N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID25126381
Molecular FormulaC32H45N5O8
Molecular Weight627.74 g/mol
Exact Mass627.33
IUPAC NameN-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOCC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C32H45N5O8/c1-21(2)16-25(28(38)32(3)20-44-32)34-30(40)26(17-22-8-6-5-7-9-22)35-29(39)24(10-13-42-4)33-31(41)27-18-23(45-36-27)19-37-11-14-43-15-12-37/h5-9,18,21,24-26H,10-17,19-20H2,1-4H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25-,26-,32+/m0/s1
InChIKeyNGEHLQSIEQEWQN-PXSDZQOHSA-N
XLogP1.26
TPSA164.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 25126381) is N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is COCC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is NGEHLQSIEQEWQN-PXSDZQOHSA-N. The full InChI is InChI=1S/C32H45N5O8/c1-21(2)16-25(28(38)32(3)20-44-32)34-30(40)26(17-22-8-6-5-7-9-22)35-29(39)24(10-13-42-4)33-31(41)27-18-23(45-36-27)19-37-11-14-43-15-12-37/h5-9,18,21,24-26H,10-17,19-20H2,1-4H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25-,26-,32+/m0/s1.
What are the key properties of N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 627.74 g/mol, XLogP of 1.26, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25126381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).