benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate

C24H31N3O6S — CID 3009983

IUPACbenzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)N(C)C)CC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O6S/c1-18-10-12-21(13-11-18)34(31,32)27(15-14-23(29)26(3)4)16-22(28)19(2)25-24(30)33-17-20-8-6-5-7-9-20/h5-13,19H,14-17H2,1-4H3,(H,25,30)/t19-/m0/s1
InChIKeyURARJRZQKPJYAH-IBGZPJMESA-N
MW489.59 g/mol
LogP2.35
Rot. Bonds11

About benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate (PubChem CID 3009983) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate
PubChem CID3009983
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Namebenzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)N(C)C)CC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O6S/c1-18-10-12-21(13-11-18)34(31,32)27(15-14-23(29)26(3)4)16-22(28)19(2)25-24(30)33-17-20-8-6-5-7-9-20/h5-13,19H,14-17H2,1-4H3,(H,25,30)/t19-/m0/s1
InChIKeyURARJRZQKPJYAH-IBGZPJMESA-N
XLogP2.35
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate (CID 3009983) is benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)N(CCC(=O)N(C)C)CC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate?
The InChIKey is URARJRZQKPJYAH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-18-10-12-21(13-11-18)34(31,32)27(15-14-23(29)26(3)4)16-22(28)19(2)25-24(30)33-17-20-8-6-5-7-9-20/h5-13,19H,14-17H2,1-4H3,(H,25,30)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate has a molecular weight of 489.59 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-[[3-(dimethylamino)-3-oxopropyl]-(4-methylphenyl)sulfonylamino]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3009983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).