N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C33H42FN5O6 — CID 127048321

IUPACN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)N2CCCC2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C33H42FN5O6/c1-20(2)30(37-33(44)27-16-21(3)45-38-27)28(40)19-24(17-22-6-8-25(34)9-7-22)32(43)36-26(18-23-12-13-35-31(23)42)10-11-29(41)39-14-4-5-15-39/h6-11,16,20,23-24,26,30H,4-5,12-15,17-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,44)/b11-10+/t23-,24+,26+,30-/m0/s1
InChIKeySYAYMOAHUBWQNN-USJKECIBSA-N
MW623.73 g/mol
LogP2.88
Rot. Bonds14

About N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 127048321) has the molecular formula C33H42FN5O6 and a molecular weight of 623.73 g/mol. Its IUPAC name is N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID127048321
Molecular FormulaC33H42FN5O6
Molecular Weight623.73 g/mol
Exact Mass623.31
IUPAC NameN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)N2CCCC2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C33H42FN5O6/c1-20(2)30(37-33(44)27-16-21(3)45-38-27)28(40)19-24(17-22-6-8-25(34)9-7-22)32(43)36-26(18-23-12-13-35-31(23)42)10-11-29(41)39-14-4-5-15-39/h6-11,16,20,23-24,26,30H,4-5,12-15,17-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,44)/b11-10+/t23-,24+,26+,30-/m0/s1
InChIKeySYAYMOAHUBWQNN-USJKECIBSA-N
XLogP2.88
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,4S)-4-[[(2R,5R)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 169446224
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-7-[[(E,2S)-4-methylsulfonyl-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127052717
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R,5S)-6,7,7,7-tetradeuterio-2-[(4-fluorophenyl)methyl]-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-6-(trideuteriomethyl)heptanoyl]amino]pent-2-enoate
CID 171714120
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
N-[(2S)-1-[[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopiperidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 58593528
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 59728769
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478232
N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155557855
ethyl 4-[[3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 78412248
ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate
CID 15959296
ethyl 4-[[3-(4-fluorophenyl)-2-[methyl-[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 85124459
ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11693286

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 127048321) is N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)N2CCCC2)C[C@@H]2CCNC2=O)C(C)C)no1.
What is the InChIKey of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SYAYMOAHUBWQNN-USJKECIBSA-N. The full InChI is InChI=1S/C33H42FN5O6/c1-20(2)30(37-33(44)27-16-21(3)45-38-27)28(40)19-24(17-22-6-8-25(34)9-7-22)32(43)36-26(18-23-12-13-35-31(23)42)10-11-29(41)39-14-4-5-15-39/h6-11,16,20,23-24,26,30H,4-5,12-15,17-19H2,1-3H3,(H,35,42)(H,36,43)(H,37,44)/b11-10+/t23-,24+,26+,30-/m0/s1.
What are the key properties of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 623.73 g/mol, XLogP of 2.88, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127048321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).