N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C35H44N6O7 — CID 25126382

IUPACN-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccncc1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C35H44N6O7/c1-23(2)17-27(31(42)35(3)22-47-35)37-32(43)28(18-24-7-5-4-6-8-24)38-33(44)29(19-25-9-11-36-12-10-25)39-34(45)30-20-26(48-40-30)21-41-13-15-46-16-14-41/h4-12,20,23,27-29H,13-19,21-22H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)/t27-,28-,29-,35+/m0/s1
InChIKeySNFKAIKKVNFEOQ-QTGLSOTKSA-N
MW660.77 g/mol
LogP1.86
Rot. Bonds16

About N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 25126382) has the molecular formula C35H44N6O7 and a molecular weight of 660.77 g/mol. Its IUPAC name is N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID25126382
Molecular FormulaC35H44N6O7
Molecular Weight660.77 g/mol
Exact Mass660.33
IUPAC NameN-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccncc1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C35H44N6O7/c1-23(2)17-27(31(42)35(3)22-47-35)37-32(43)28(18-24-7-5-4-6-8-24)38-33(44)29(19-25-9-11-36-12-10-25)39-34(45)30-20-26(48-40-30)21-41-13-15-46-16-14-41/h4-12,20,23,27-29H,13-19,21-22H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)/t27-,28-,29-,35+/m0/s1
InChIKeySNFKAIKKVNFEOQ-QTGLSOTKSA-N
XLogP1.86
TPSA168.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.77
LogP ≤ 51.86
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)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 25126382) is N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccncc1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is SNFKAIKKVNFEOQ-QTGLSOTKSA-N. The full InChI is InChI=1S/C35H44N6O7/c1-23(2)17-27(31(42)35(3)22-47-35)37-32(43)28(18-24-7-5-4-6-8-24)38-33(44)29(19-25-9-11-36-12-10-25)39-34(45)30-20-26(48-40-30)21-41-13-15-46-16-14-41/h4-12,20,23,27-29H,13-19,21-22H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)/t27-,28-,29-,35+/m0/s1.
What are the key properties of N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 660.77 g/mol, XLogP of 1.86, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-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-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25126382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).