N-[(2S)-4-methyl-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-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide

C31H41N7O6 — CID 42638781

IUPACN-[(2S)-4-methyl-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-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cn2cncn2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C31H41N7O6/c1-19(2)11-23(27(39)31(5)16-43-31)34-29(41)25(13-21-9-7-6-8-10-21)36-28(40)24(12-20(3)4)35-30(42)26-14-22(44-37-26)15-38-18-32-17-33-38/h6-10,14,17-20,23-25H,11-13,15-16H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t23-,24-,25-,31+/m0/s1
InChIKeyZQGIQNUUMOUJPN-QNBZCSHPSA-N
MW607.71 g/mol
LogP2.08
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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 42638781) has the molecular formula C31H41N7O6 and a molecular weight of 607.71 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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID42638781
Molecular FormulaC31H41N7O6
Molecular Weight607.71 g/mol
Exact Mass607.31
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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cn2cncn2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C31H41N7O6/c1-19(2)11-23(27(39)31(5)16-43-31)34-29(41)25(13-21-9-7-6-8-10-21)36-28(40)24(12-20(3)4)35-30(42)26-14-22(44-37-26)15-38-18-32-17-33-38/h6-10,14,17-20,23-25H,11-13,15-16H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t23-,24-,25-,31+/m0/s1
InChIKeyZQGIQNUUMOUJPN-QNBZCSHPSA-N
XLogP2.08
TPSA173.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 52.08
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-methyl-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-oxopentan-2-yl]-5-(1,2,4-triazol-1-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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide (CID 42638781) 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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide is CC(C)C[C@H](NC(=O)c1cc(Cn2cncn2)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-methyl-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-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is ZQGIQNUUMOUJPN-QNBZCSHPSA-N. The full InChI is InChI=1S/C31H41N7O6/c1-19(2)11-23(27(39)31(5)16-43-31)34-29(41)25(13-21-9-7-6-8-10-21)36-28(40)24(12-20(3)4)35-30(42)26-14-22(44-37-26)15-38-18-32-17-33-38/h6-10,14,17-20,23-25H,11-13,15-16H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t23-,24-,25-,31+/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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 2.08, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42638781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).