N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C34H40N6O7 — CID 118608133

IUPACN-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](COc2ccc(C=C(C#N)C(=O)NC(C)(C)C)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
InChIInChI=1S/C34H40N6O7/c1-20-7-9-24(10-8-20)18-36-31(43)28(37-33(45)29(22(3)41)38-32(44)27-15-21(2)47-40-27)19-46-26-13-11-23(12-14-26)16-25(17-35)30(42)39-34(4,5)6/h7-16,22,28-29,41H,18-19H2,1-6H3,(H,36,43)(H,37,45)(H,38,44)(H,39,42)/t22-,28+,29+/m1/s1
InChIKeyHSFFPAQTDGVTHT-YDTRGFDASA-N
MW644.73 g/mol
LogP2.47
Rot. Bonds13

About N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118608133) has the molecular formula C34H40N6O7 and a molecular weight of 644.73 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID118608133
Molecular FormulaC34H40N6O7
Molecular Weight644.73 g/mol
Exact Mass644.30
IUPAC NameN-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](COc2ccc(C=C(C#N)C(=O)NC(C)(C)C)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
InChIInChI=1S/C34H40N6O7/c1-20-7-9-24(10-8-20)18-36-31(43)28(37-33(45)29(22(3)41)38-32(44)27-15-21(2)47-40-27)19-46-26-13-11-23(12-14-26)16-25(17-35)30(42)39-34(4,5)6/h7-16,22,28-29,41H,18-19H2,1-6H3,(H,36,43)(H,37,45)(H,38,44)(H,39,42)/t22-,28+,29+/m1/s1
InChIKeyHSFFPAQTDGVTHT-YDTRGFDASA-N
XLogP2.47
TPSA195.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 52.47
H-Bond Donors ≤ 55
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-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 118608133) is N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)[C@H](COc2ccc(C=C(C#N)C(=O)NC(C)(C)C)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.
What is the InChIKey of N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HSFFPAQTDGVTHT-YDTRGFDASA-N. The full InChI is InChI=1S/C34H40N6O7/c1-20-7-9-24(10-8-20)18-36-31(43)28(37-33(45)29(22(3)41)38-32(44)27-15-21(2)47-40-27)19-46-26-13-11-23(12-14-26)16-25(17-35)30(42)39-34(4,5)6/h7-16,22,28-29,41H,18-19H2,1-6H3,(H,36,43)(H,37,45)(H,38,44)(H,39,42)/t22-,28+,29+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 2.47, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118608133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).