N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide

C31H39FN6O7 — CID 135236596

IUPACN-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1ccc(CNC(=O)C(COC2CCN(C(=O)C(C#N)=CC(C)C)C2)NC(=O)[C@@H](NC(=O)c2cc(C)no2)[C@@H](C)O)c(F)c1
InChIInChI=1S/C31H39FN6O7/c1-17(2)10-22(13-33)31(43)38-9-8-23(15-38)44-16-25(28(40)34-14-21-7-6-18(3)11-24(21)32)35-30(42)27(20(5)39)36-29(41)26-12-19(4)37-45-26/h6-7,10-12,17,20,23,25,27,39H,8-9,14-16H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/t20-,23?,25?,27+/m1/s1
InChIKeyLTAHMEIOUCDGRW-RLOXHLGDSA-N
MW626.69 g/mol
LogP1.43
Rot. Bonds13

About N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide

N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 135236596) has the molecular formula C31H39FN6O7 and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID135236596
Molecular FormulaC31H39FN6O7
Molecular Weight626.69 g/mol
Exact Mass626.29
IUPAC NameN-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1ccc(CNC(=O)C(COC2CCN(C(=O)C(C#N)=CC(C)C)C2)NC(=O)[C@@H](NC(=O)c2cc(C)no2)[C@@H](C)O)c(F)c1
InChIInChI=1S/C31H39FN6O7/c1-17(2)10-22(13-33)31(43)38-9-8-23(15-38)44-16-25(28(40)34-14-21-7-6-18(3)11-24(21)32)35-30(42)27(20(5)39)36-29(41)26-12-19(4)37-45-26/h6-7,10-12,17,20,23,25,27,39H,8-9,14-16H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/t20-,23?,25?,27+/m1/s1
InChIKeyLTAHMEIOUCDGRW-RLOXHLGDSA-N
XLogP1.43
TPSA186.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 135236596) is N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1ccc(CNC(=O)C(COC2CCN(C(=O)C(C#N)=CC(C)C)C2)NC(=O)[C@@H](NC(=O)c2cc(C)no2)[C@@H](C)O)c(F)c1.
What is the InChIKey of N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is LTAHMEIOUCDGRW-RLOXHLGDSA-N. The full InChI is InChI=1S/C31H39FN6O7/c1-17(2)10-22(13-33)31(43)38-9-8-23(15-38)44-16-25(28(40)34-14-21-7-6-18(3)11-24(21)32)35-30(42)27(20(5)39)36-29(41)26-12-19(4)37-45-26/h6-7,10-12,17,20,23,25,27,39H,8-9,14-16H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/t20-,23?,25?,27+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 1.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 135236596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).