1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

C36H48FN5O5S — CID 11262463

IUPAC1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIInChI=1S/C36H48FN5O5S/c1-7-11-33(36(45)39-22-24(2)3)38-23-31(18-26-12-9-8-10-13-26)41-35(44)29-19-28(20-32(21-29)42(5)48(6,46)47)34(43)40-25(4)27-14-16-30(37)17-15-27/h8-10,12-17,19-21,24-25,31,33,38H,7,11,18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
InChIKeySRYUGNXSYKZULC-JDRBWAEDSA-N
MW681.88 g/mol
LogP4.58
Rot. Bonds17

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 11262463) has the molecular formula C36H48FN5O5S and a molecular weight of 681.88 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
PubChem CID11262463
Molecular FormulaC36H48FN5O5S
Molecular Weight681.88 g/mol
Exact Mass681.34
IUPAC Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIInChI=1S/C36H48FN5O5S/c1-7-11-33(36(45)39-22-24(2)3)38-23-31(18-26-12-9-8-10-13-26)41-35(44)29-19-28(20-32(21-29)42(5)48(6,46)47)34(43)40-25(4)27-14-16-30(37)17-15-27/h8-10,12-17,19-21,24-25,31,33,38H,7,11,18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
InChIKeySRYUGNXSYKZULC-JDRBWAEDSA-N
XLogP4.58
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.88
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 11262463) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C.
What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is SRYUGNXSYKZULC-JDRBWAEDSA-N. The full InChI is InChI=1S/C36H48FN5O5S/c1-7-11-33(36(45)39-22-24(2)3)38-23-31(18-26-12-9-8-10-13-26)41-35(44)29-19-28(20-32(21-29)42(5)48(6,46)47)34(43)40-25(4)27-14-16-30(37)17-15-27/h8-10,12-17,19-21,24-25,31,33,38H,7,11,18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 681.88 g/mol, XLogP of 4.58, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11262463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).