ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane

C33H74N4O6S — CID 143105720

IUPACethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane
SMILESCC.CC.CC.CC(C)C.CCC.COC(=O)C1CCCN1C(=O)CNC(=O)NC(CS(=O)(=O)N(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H38N4O6S.C4H10.C3H8.3C2H6/c1-19(2,3)15(13-31(28,29)23(7)20(4,5)6)22-18(27)21-12-16(25)24-11-9-10-14(24)17(26)30-8;1-4(2)3;1-3-2;3*1-2/h14-15H,9-13H2,1-8H3,(H2,21,22,27);4H,1-3H3;3H2,1-2H3;3*1-2H3
InChIKeyVDQRKOFCCPNAQO-UHFFFAOYSA-N
MW655.04 g/mol
LogP7.08
Rot. Bonds7

About ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane

ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane (PubChem CID 143105720) has the molecular formula C33H74N4O6S and a molecular weight of 655.04 g/mol. Its IUPAC name is ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane.

Molecular Properties

Compound Nameethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane
PubChem CID143105720
Molecular FormulaC33H74N4O6S
Molecular Weight655.04 g/mol
Exact Mass654.53
IUPAC Nameethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane
SMILESCC.CC.CC.CC(C)C.CCC.COC(=O)C1CCCN1C(=O)CNC(=O)NC(CS(=O)(=O)N(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H38N4O6S.C4H10.C3H8.3C2H6/c1-19(2,3)15(13-31(28,29)23(7)20(4,5)6)22-18(27)21-12-16(25)24-11-9-10-14(24)17(26)30-8;1-4(2)3;1-3-2;3*1-2/h14-15H,9-13H2,1-8H3,(H2,21,22,27);4H,1-3H3;3H2,1-2H3;3*1-2H3
InChIKeyVDQRKOFCCPNAQO-UHFFFAOYSA-N
XLogP7.08
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.04
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane
CID 143104570
(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid
CID 143360981
(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
CID 70316097
(2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid
CID 143356611
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
(1R)-1-[[(2S)-1-[2-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
CID 70334332
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl 1-(6-amino-4,4-dimethylhexanoyl)pyrrolidine-2-carboxylate
CID 65290339
methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 67257573
3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
CID 143354524

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane?
The IUPAC name of ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane (CID 143105720) is ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane.
What is the SMILES notation for ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane?
The canonical SMILES for ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane is CC.CC.CC.CC(C)C.CCC.COC(=O)C1CCCN1C(=O)CNC(=O)NC(CS(=O)(=O)N(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane?
The InChIKey is VDQRKOFCCPNAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6S.C4H10.C3H8.3C2H6/c1-19(2,3)15(13-31(28,29)23(7)20(4,5)6)22-18(27)21-12-16(25)24-11-9-10-14(24)17(26)30-8;1-4(2)3;1-3-2;3*1-2/h14-15H,9-13H2,1-8H3,(H2,21,22,27);4H,1-3H3;3H2,1-2H3;3*1-2H3.
What are the key properties of ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane?
ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane has a molecular weight of 655.04 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[2-[[1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane;propane is sourced from PubChem (CID 143105720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).