3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide

C40H51FN8O6S — CID 59298067

IUPAC3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2cnn(C)c2)cc(N(C)S(=O)(=O)c2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C40H51FN8O6S/c1-8-42-40(53)36(25(2)3)47-37(50)27(5)43-23-33(18-28-12-10-9-11-13-28)46-39(52)30-19-29(38(51)45-26(4)31-22-44-48(6)24-31)20-34(21-30)49(7)56(54,55)35-16-14-32(41)15-17-35/h9-17,19-22,24-27,33,36,43H,8,18,23H2,1-7H3,(H,42,53)(H,45,51)(H,46,52)(H,47,50)/t26?,27-,33-,36-/m0/s1
InChIKeyDVCPEIDEPIKNNY-KHZMVZEKSA-N
MW790.96 g/mol
LogP3.47
Rot. Bonds18

About 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 59298067) has the molecular formula C40H51FN8O6S and a molecular weight of 790.96 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide
PubChem CID59298067
Molecular FormulaC40H51FN8O6S
Molecular Weight790.96 g/mol
Exact Mass790.36
IUPAC Name3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2cnn(C)c2)cc(N(C)S(=O)(=O)c2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C40H51FN8O6S/c1-8-42-40(53)36(25(2)3)47-37(50)27(5)43-23-33(18-28-12-10-9-11-13-28)46-39(52)30-19-29(38(51)45-26(4)31-22-44-48(6)24-31)20-34(21-30)49(7)56(54,55)35-16-14-32(41)15-17-35/h9-17,19-22,24-27,33,36,43H,8,18,23H2,1-7H3,(H,42,53)(H,45,51)(H,46,52)(H,47,50)/t26?,27-,33-,36-/m0/s1
InChIKeyDVCPEIDEPIKNNY-KHZMVZEKSA-N
XLogP3.47
TPSA183.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.96
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide (CID 59298067) is 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2cnn(C)c2)cc(N(C)S(=O)(=O)c2ccc(F)cc2)c1)C(C)C.
What is the InChIKey of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is DVCPEIDEPIKNNY-KHZMVZEKSA-N. The full InChI is InChI=1S/C40H51FN8O6S/c1-8-42-40(53)36(25(2)3)47-37(50)27(5)43-23-33(18-28-12-10-9-11-13-28)46-39(52)30-19-29(38(51)45-26(4)31-22-44-48(6)24-31)20-34(21-30)49(7)56(54,55)35-16-14-32(41)15-17-35/h9-17,19-22,24-27,33,36,43H,8,18,23H2,1-7H3,(H,42,53)(H,45,51)(H,46,52)(H,47,50)/t26?,27-,33-,36-/m0/s1.
What are the key properties of 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide?
3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 790.96 g/mol, XLogP of 3.47, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[(4-fluorophenyl)sulfonyl-methylamino]-1-N-[1-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59298067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).