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

C29H37FN4O7S — CID 127052717

IUPACN-[(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
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/S(C)(=O)=O)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C29H37FN4O7S/c1-17(2)26(33-29(38)24-13-18(3)41-34-24)25(35)16-21(14-19-5-7-22(30)8-6-19)28(37)32-23(10-12-42(4,39)40)15-20-9-11-31-27(20)36/h5-8,10,12-13,17,20-21,23,26H,9,11,14-16H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/b12-10+/t20-,21+,23+,26-/m0/s1
InChIKeyGGHNUDBAYCJWOW-CNDCDZQWSA-N
MW604.70 g/mol
LogP2.26
Rot. Bonds14

About 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

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 (PubChem CID 127052717) has the molecular formula C29H37FN4O7S and a molecular weight of 604.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID127052717
Molecular FormulaC29H37FN4O7S
Molecular Weight604.70 g/mol
Exact Mass604.24
IUPAC NameN-[(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
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/S(C)(=O)=O)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C29H37FN4O7S/c1-17(2)26(33-29(38)24-13-18(3)41-34-24)25(35)16-21(14-19-5-7-22(30)8-6-19)28(37)32-23(10-12-42(4,39)40)15-20-9-11-31-27(20)36/h5-8,10,12-13,17,20-21,23,26H,9,11,14-16H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/b12-10+/t20-,21+,23+,26-/m0/s1
InChIKeyGGHNUDBAYCJWOW-CNDCDZQWSA-N
XLogP2.26
TPSA164.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-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
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
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-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
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
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 (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
(4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid
CID 160561738
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 (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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/S(C)(=O)=O)C[C@@H]2CCNC2=O)C(C)C)no1.
What is the InChIKey of 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?
The InChIKey is GGHNUDBAYCJWOW-CNDCDZQWSA-N. The full InChI is InChI=1S/C29H37FN4O7S/c1-17(2)26(33-29(38)24-13-18(3)41-34-24)25(35)16-21(14-19-5-7-22(30)8-6-19)28(37)32-23(10-12-42(4,39)40)15-20-9-11-31-27(20)36/h5-8,10,12-13,17,20-21,23,26H,9,11,14-16H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/b12-10+/t20-,21+,23+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 604.70 g/mol, XLogP of 2.26, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127052717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).