3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

C31H44N4O4S — CID 11342097

IUPAC3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(/C=C\[C@H]2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C31H44N4O4S/c1-21(2)19-33-30(36)23(4)32-20-28(16-24-10-8-7-9-11-24)34-31(37)27-15-25(12-13-26-14-22(26)3)17-29(18-27)35(5)40(6,38)39/h7-13,15,17-18,21-23,26,28,32H,14,16,19-20H2,1-6H3,(H,33,36)(H,34,37)/b13-12-/t22-,23-,26-,28-/m0/s1
InChIKeyWIUYVKADJGANRE-BXCURVOVSA-N
MW568.78 g/mol
LogP3.84
Rot. Bonds14

About 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (PubChem CID 11342097) has the molecular formula C31H44N4O4S and a molecular weight of 568.78 g/mol. Its IUPAC name is 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
PubChem CID11342097
Molecular FormulaC31H44N4O4S
Molecular Weight568.78 g/mol
Exact Mass568.31
IUPAC Name3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(/C=C\[C@H]2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C31H44N4O4S/c1-21(2)19-33-30(36)23(4)32-20-28(16-24-10-8-7-9-11-24)34-31(37)27-15-25(12-13-26-14-22(26)3)17-29(18-27)35(5)40(6,38)39/h7-13,15,17-18,21-23,26,28,32H,14,16,19-20H2,1-6H3,(H,33,36)(H,34,37)/b13-12-/t22-,23-,26-,28-/m0/s1
InChIKeyWIUYVKADJGANRE-BXCURVOVSA-N
XLogP3.84
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.78
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (CID 11342097) is 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(/C=C\[C@H]2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The InChIKey is WIUYVKADJGANRE-BXCURVOVSA-N. The full InChI is InChI=1S/C31H44N4O4S/c1-21(2)19-33-30(36)23(4)32-20-28(16-24-10-8-7-9-11-24)34-31(37)27-15-25(12-13-26-14-22(26)3)17-29(18-27)35(5)40(6,38)39/h7-13,15,17-18,21-23,26,28,32H,14,16,19-20H2,1-6H3,(H,33,36)(H,34,37)/b13-12-/t22-,23-,26-,28-/m0/s1.
What are the key properties of 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide has a molecular weight of 568.78 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 11342097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).