N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C30H30F2N6O4 — CID 138545009

IUPACN-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(CC(=O)N2CCCC2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1
InChIInChI=1S/C30H30F2N6O4/c1-17-13-24(37-42-17)30(41)36-23(15-27(39)38-12-6-9-26(38)19-7-4-3-5-8-19)29(40)34-18(2)28-33-16-25(35-28)21-11-10-20(31)14-22(21)32/h3-5,7-8,10-11,13-14,16,18,23,26H,6,9,12,15H2,1-2H3,(H,33,35)(H,34,40)(H,36,41)/t18-,23?,26?/m0/s1
InChIKeyORYDTPFKKMHDQB-MSQOXCFKSA-N
MW576.60 g/mol
LogP4.38
Rot. Bonds9

About N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 138545009) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID138545009
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC NameN-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(CC(=O)N2CCCC2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1
InChIInChI=1S/C30H30F2N6O4/c1-17-13-24(37-42-17)30(41)36-23(15-27(39)38-12-6-9-26(38)19-7-4-3-5-8-19)29(40)34-18(2)28-33-16-25(35-28)21-11-10-20(31)14-22(21)32/h3-5,7-8,10-11,13-14,16,18,23,26H,6,9,12,15H2,1-2H3,(H,33,35)(H,34,40)(H,36,41)/t18-,23?,26?/m0/s1
InChIKeyORYDTPFKKMHDQB-MSQOXCFKSA-N
XLogP4.38
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 138545009) is N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(CC(=O)N2CCCC2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1.
What is the InChIKey of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ORYDTPFKKMHDQB-MSQOXCFKSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c1-17-13-24(37-42-17)30(41)36-23(15-27(39)38-12-6-9-26(38)19-7-4-3-5-8-19)29(40)34-18(2)28-33-16-25(35-28)21-11-10-20(31)14-22(21)32/h3-5,7-8,10-11,13-14,16,18,23,26H,6,9,12,15H2,1-2H3,(H,33,35)(H,34,40)(H,36,41)/t18-,23?,26?/m0/s1.
What are the key properties of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138545009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).