5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

C30H32N6O4 — CID 143138981

IUPAC5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
SMILESCNC(=O)c1noc(C(Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)/C=C/C(C)N)n1
InChIInChI=1S/C30H32N6O4/c1-19(31)12-15-26(37)33-24(18-21-13-14-22-10-6-7-11-23(22)16-21)28(38)34-25(17-20-8-4-3-5-9-20)30-35-27(36-40-30)29(39)32-2/h3-16,19,24-25H,17-18,31H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)/b15-12+/t19?,24-,25?/m1/s1
InChIKeyQDHQQWGCLXTTMJ-RTHLXOACSA-N
MW540.62 g/mol
LogP2.61
Rot. Bonds11

About 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 143138981) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID143138981
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
SMILESCNC(=O)c1noc(C(Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)/C=C/C(C)N)n1
InChIInChI=1S/C30H32N6O4/c1-19(31)12-15-26(37)33-24(18-21-13-14-22-10-6-7-11-23(22)16-21)28(38)34-25(17-20-8-4-3-5-9-20)30-35-27(36-40-30)29(39)32-2/h3-16,19,24-25H,17-18,31H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)/b15-12+/t19?,24-,25?/m1/s1
InChIKeyQDHQQWGCLXTTMJ-RTHLXOACSA-N
XLogP2.61
TPSA152.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide (CID 143138981) is 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide is CNC(=O)c1noc(C(Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)/C=C/C(C)N)n1.
What is the InChIKey of 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is QDHQQWGCLXTTMJ-RTHLXOACSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-19(31)12-15-26(37)33-24(18-21-13-14-22-10-6-7-11-23(22)16-21)28(38)34-25(17-20-8-4-3-5-9-20)30-35-27(36-40-30)29(39)32-2/h3-16,19,24-25H,17-18,31H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)/b15-12+/t19?,24-,25?/m1/s1.
What are the key properties of 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide?
5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 143138981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).