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

C31H36FN5O7S2 — CID 127052718

IUPACN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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/S(=O)(=O)c2nccs2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C31H36FN5O7S2/c1-18(2)27(36-30(41)25-14-19(3)44-37-25)26(38)17-22(15-20-4-6-23(32)7-5-20)29(40)35-24(16-21-8-10-33-28(21)39)9-13-46(42,43)31-34-11-12-45-31/h4-7,9,11-14,18,21-22,24,27H,8,10,15-17H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/b13-9+/t21-,22+,24+,27-/m0/s1
InChIKeyUVAAHNDBMCKGCK-WJMJQBMWSA-N
MW673.79 g/mol
LogP3.15
Rot. Bonds15

About N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 127052718) has the molecular formula C31H36FN5O7S2 and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID127052718
Molecular FormulaC31H36FN5O7S2
Molecular Weight673.79 g/mol
Exact Mass673.20
IUPAC NameN-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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/S(=O)(=O)c2nccs2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C31H36FN5O7S2/c1-18(2)27(36-30(41)25-14-19(3)44-37-25)26(38)17-22(15-20-4-6-23(32)7-5-20)29(40)35-24(16-21-8-10-33-28(21)39)9-13-46(42,43)31-34-11-12-45-31/h4-7,9,11-14,18,21-22,24,27H,8,10,15-17H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/b13-9+/t21-,22+,24+,27-/m0/s1
InChIKeyUVAAHNDBMCKGCK-WJMJQBMWSA-N
XLogP3.15
TPSA177.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.79
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 127052718) is N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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/S(=O)(=O)c2nccs2)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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is UVAAHNDBMCKGCK-WJMJQBMWSA-N. The full InChI is InChI=1S/C31H36FN5O7S2/c1-18(2)27(36-30(41)25-14-19(3)44-37-25)26(38)17-22(15-20-4-6-23(32)7-5-20)29(40)35-24(16-21-8-10-33-28(21)39)9-13-46(42,43)31-34-11-12-45-31/h4-7,9,11-14,18,21-22,24,27H,8,10,15-17H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/b13-9+/t21-,22+,24+,27-/m0/s1.
What are the key properties of N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 673.79 g/mol, XLogP of 3.15, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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)-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,3-thiazol-2-ylsulfonyl)but-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127052718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).