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

C27H44N5O7P — CID 89362208

IUPACN-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-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](CP)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C27H44N5O7P/c1-16(2)10-19(23(33)27(5)15-38-27)28-26(36)22(14-40)30-24(34)20(11-17(3)4)29-25(35)21-12-18(39-31-21)13-32-6-8-37-9-7-32/h12,16-17,19-20,22H,6-11,13-15,40H2,1-5H3,(H,28,36)(H,29,35)(H,30,34)/t19-,20-,22-,27+/m0/s1
InChIKeySCUSKROCDQCTBV-NIXUUHDVSA-N
MW581.65 g/mol
LogP0.90
Rot. Bonds15

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

N-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 89362208) has the molecular formula C27H44N5O7P and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID89362208
Molecular FormulaC27H44N5O7P
Molecular Weight581.65 g/mol
Exact Mass581.30
IUPAC NameN-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-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](CP)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C27H44N5O7P/c1-16(2)10-19(23(33)27(5)15-38-27)28-26(36)22(14-40)30-24(34)20(11-17(3)4)29-25(35)21-12-18(39-31-21)13-32-6-8-37-9-7-32/h12,16-17,19-20,22H,6-11,13-15,40H2,1-5H3,(H,28,36)(H,29,35)(H,30,34)/t19-,20-,22-,27+/m0/s1
InChIKeySCUSKROCDQCTBV-NIXUUHDVSA-N
XLogP0.90
TPSA155.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-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-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 89362208) is N-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-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-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-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-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-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](CP)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is SCUSKROCDQCTBV-NIXUUHDVSA-N. The full InChI is InChI=1S/C27H44N5O7P/c1-16(2)10-19(23(33)27(5)15-38-27)28-26(36)22(14-40)30-24(34)20(11-17(3)4)29-25(35)21-12-18(39-31-21)13-32-6-8-37-9-7-32/h12,16-17,19-20,22H,6-11,13-15,40H2,1-5H3,(H,28,36)(H,29,35)(H,30,34)/t19-,20-,22-,27+/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 0.90, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phosphanylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 89362208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).