N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C29H31F2N5O5 — CID 139209092

IUPACN-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-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)C(=O)NCc2ccc(F)cc2F)no1
InChIInChI=1S/C29H31F2N5O5/c1-17-13-24(35-41-17)29(40)34-23(15-26(37)36-12-6-9-25(36)19-7-4-3-5-8-19)28(39)33-18(2)27(38)32-16-20-10-11-21(30)14-22(20)31/h3-5,7-8,10-11,13-14,18,23,25H,6,9,12,15-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t18-,23-,25+/m0/s1
InChIKeyZUCKFGZJAOBNRP-VVMVZBAXSA-N
MW567.59 g/mol
LogP2.93
Rot. Bonds10

About N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 139209092) has the molecular formula C29H31F2N5O5 and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID139209092
Molecular FormulaC29H31F2N5O5
Molecular Weight567.59 g/mol
Exact Mass567.23
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-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)C(=O)NCc2ccc(F)cc2F)no1
InChIInChI=1S/C29H31F2N5O5/c1-17-13-24(35-41-17)29(40)34-23(15-26(37)36-12-6-9-25(36)19-7-4-3-5-8-19)28(39)33-18(2)27(38)32-16-20-10-11-21(30)14-22(20)31/h3-5,7-8,10-11,13-14,18,23,25H,6,9,12,15-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t18-,23-,25+/m0/s1
InChIKeyZUCKFGZJAOBNRP-VVMVZBAXSA-N
XLogP2.93
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-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-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 139209092) is N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-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-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-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)C(=O)NCc2ccc(F)cc2F)no1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ZUCKFGZJAOBNRP-VVMVZBAXSA-N. The full InChI is InChI=1S/C29H31F2N5O5/c1-17-13-24(35-41-17)29(40)34-23(15-26(37)36-12-6-9-25(36)19-7-4-3-5-8-19)28(39)33-18(2)27(38)32-16-20-10-11-21(30)14-22(20)31/h3-5,7-8,10-11,13-14,18,23,25H,6,9,12,15-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t18-,23-,25+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 139209092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).