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

C30H32N6O4 — CID 138545112

IUPACN-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3)[nH]2)no1
InChIInChI=1S/C30H32N6O4/c1-19-16-24(35-40-19)30(39)34-23(17-27(37)36-15-9-14-26(36)22-12-7-4-8-13-22)29(38)32-20(2)28-31-18-25(33-28)21-10-5-3-6-11-21/h3-8,10-13,16,18,20,23,26H,9,14-15,17H2,1-2H3,(H,31,33)(H,32,38)(H,34,39)/t20-,23-,26+/m0/s1
InChIKeyNHJDLVHFWAVMAP-AMZDPNTKSA-N
MW540.62 g/mol
LogP4.10
Rot. Bonds9

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

N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 138545112) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID138545112
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC NameN-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3)[nH]2)no1
InChIInChI=1S/C30H32N6O4/c1-19-16-24(35-40-19)30(39)34-23(17-27(37)36-15-9-14-26(36)22-12-7-4-8-13-22)29(38)32-20(2)28-31-18-25(33-28)21-10-5-3-6-11-21/h3-8,10-13,16,18,20,23,26H,9,14-15,17H2,1-2H3,(H,31,33)(H,32,38)(H,34,39)/t20-,23-,26+/m0/s1
InChIKeyNHJDLVHFWAVMAP-AMZDPNTKSA-N
XLogP4.10
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 138545112) is N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3)[nH]2)no1.
What is the InChIKey of N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is NHJDLVHFWAVMAP-AMZDPNTKSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-19-16-24(35-40-19)30(39)34-23(17-27(37)36-15-9-14-26(36)22-12-7-4-8-13-22)29(38)32-20(2)28-31-18-25(33-28)21-10-5-3-6-11-21/h3-8,10-13,16,18,20,23,26H,9,14-15,17H2,1-2H3,(H,31,33)(H,32,38)(H,34,39)/t20-,23-,26+/m0/s1.
What are the key properties of N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,4-dioxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138545112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).