N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide

C31H42Cl2N4O5S — CID 155530124

IUPACN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIInChI=1S/C31H42Cl2N4O5S/c1-19(2)14-27(30(39)35-24(12-13-43(5,41)42)16-21-6-8-22(18-34)9-7-21)37-31(40)28(15-20(3)4)36-29(38)25-17-23(32)10-11-26(25)33/h6-13,17,19-20,24,27-28H,14-16,18,34H2,1-5H3,(H,35,39)(H,36,38)(H,37,40)/b13-12+/t24-,27+,28+/m1/s1
InChIKeyDDXLBPPSFZRPRR-OYFVDCMLSA-N
MW653.67 g/mol
LogP4.41
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide

N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide (PubChem CID 155530124) has the molecular formula C31H42Cl2N4O5S and a molecular weight of 653.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide
PubChem CID155530124
Molecular FormulaC31H42Cl2N4O5S
Molecular Weight653.67 g/mol
Exact Mass652.23
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIInChI=1S/C31H42Cl2N4O5S/c1-19(2)14-27(30(39)35-24(12-13-43(5,41)42)16-21-6-8-22(18-34)9-7-21)37-31(40)28(15-20(3)4)36-29(38)25-17-23(32)10-11-26(25)33/h6-13,17,19-20,24,27-28H,14-16,18,34H2,1-5H3,(H,35,39)(H,36,38)(H,37,40)/b13-12+/t24-,27+,28+/m1/s1
InChIKeyDDXLBPPSFZRPRR-OYFVDCMLSA-N
XLogP4.41
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.67
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide (CID 155530124) is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide is CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide?
The InChIKey is DDXLBPPSFZRPRR-OYFVDCMLSA-N. The full InChI is InChI=1S/C31H42Cl2N4O5S/c1-19(2)14-27(30(39)35-24(12-13-43(5,41)42)16-21-6-8-22(18-34)9-7-21)37-31(40)28(15-20(3)4)36-29(38)25-17-23(32)10-11-26(25)33/h6-13,17,19-20,24,27-28H,14-16,18,34H2,1-5H3,(H,35,39)(H,36,38)(H,37,40)/b13-12+/t24-,27+,28+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide?
N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide has a molecular weight of 653.67 g/mol, XLogP of 4.41, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dichlorobenzamide is sourced from PubChem (CID 155530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).