(2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

C34H52N4O4S — CID 54585160

IUPAC(2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C34H52N4O4S/c1-26-23-32(42-5)27(2)28(3)33(26)43(40,41)35-31(24-29-13-8-6-9-14-29)34(39)38(25-30-15-10-7-11-16-30)18-12-17-37-21-19-36(4)20-22-37/h7,10-11,15-16,23,29,31,35H,6,8-9,12-14,17-22,24-25H2,1-5H3/t31-/m0/s1
InChIKeyRTLIFYHBQGTFTA-HKBQPEDESA-N
MW612.88 g/mol
LogP4.90
Rot. Bonds13

About (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

(2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 54585160) has the molecular formula C34H52N4O4S and a molecular weight of 612.88 g/mol. Its IUPAC name is (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID54585160
Molecular FormulaC34H52N4O4S
Molecular Weight612.88 g/mol
Exact Mass612.37
IUPAC Name(2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C34H52N4O4S/c1-26-23-32(42-5)27(2)28(3)33(26)43(40,41)35-31(24-29-13-8-6-9-14-29)34(39)38(25-30-15-10-7-11-16-30)18-12-17-37-21-19-36(4)20-22-37/h7,10-11,15-16,23,29,31,35H,6,8-9,12-14,17-22,24-25H2,1-5H3/t31-/m0/s1
InChIKeyRTLIFYHBQGTFTA-HKBQPEDESA-N
XLogP4.90
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.88
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 54585160) is (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is COc1cc(C)c(S(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C.
What is the InChIKey of (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is RTLIFYHBQGTFTA-HKBQPEDESA-N. The full InChI is InChI=1S/C34H52N4O4S/c1-26-23-32(42-5)27(2)28(3)33(26)43(40,41)35-31(24-29-13-8-6-9-14-29)34(39)38(25-30-15-10-7-11-16-30)18-12-17-37-21-19-36(4)20-22-37/h7,10-11,15-16,23,29,31,35H,6,8-9,12-14,17-22,24-25H2,1-5H3/t31-/m0/s1.
What are the key properties of (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
(2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 612.88 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-3-cyclohexyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 54585160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).