tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C18H30N4O7S — CID 143680739

IUPACtert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C18H30N4O7S/c1-11(15(24)21-30(27,28)12-7-8-12)20-16(25)13-6-5-9-22(13)14(23)10-19-17(26)29-18(2,3)4/h11-13H,5-10H2,1-4H3,(H,19,26)(H,20,25)(H,21,24)/t11-,13+/m1/s1
InChIKeyHOVVYQPJTKHBIS-YPMHNXCESA-N
MW446.53 g/mol
LogP-0.38
Rot. Bonds7

About tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143680739) has the molecular formula C18H30N4O7S and a molecular weight of 446.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID143680739
Molecular FormulaC18H30N4O7S
Molecular Weight446.53 g/mol
Exact Mass446.18
IUPAC Nametert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C18H30N4O7S/c1-11(15(24)21-30(27,28)12-7-8-12)20-16(25)13-6-5-9-22(13)14(23)10-19-17(26)29-18(2,3)4/h11-13H,5-10H2,1-4H3,(H,19,26)(H,20,25)(H,21,24)/t11-,13+/m1/s1
InChIKeyHOVVYQPJTKHBIS-YPMHNXCESA-N
XLogP-0.38
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[(2S)-2-[[(2S)-1-(2-methylhydrazinyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 11810805
methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate
CID 22214008
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
tert-butyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;N-cyclopropylsulfonylpentanamide;hept-1-ene
CID 143117458
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[2-[2-[[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane;2-methylpropane;propane
CID 143100521
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971296
tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 57346302
tert-butyl 2-[[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71332934
tert-butyl N-[(2R)-1-[(2R)-2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 118327184
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143680739) is tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HOVVYQPJTKHBIS-YPMHNXCESA-N. The full InChI is InChI=1S/C18H30N4O7S/c1-11(15(24)21-30(27,28)12-7-8-12)20-16(25)13-6-5-9-22(13)14(23)10-19-17(26)29-18(2,3)4/h11-13H,5-10H2,1-4H3,(H,19,26)(H,20,25)(H,21,24)/t11-,13+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 446.53 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143680739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).