(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide

C34H57N5O8S — CID 11563849

IUPAC(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)CCS(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC(O)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)CCCCC1
InChIInChI=1S/C34H57N5O8S/c1-22(2)14-17-48(46,47)21-34(15-7-4-8-16-34)38-33(45)37-28(24-12-5-3-6-13-24)32(44)39-20-25(40)19-27(39)31(43)36-26(29(41)30(35)42)18-23-10-9-11-23/h22-28,40H,3-21H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t25?,26?,27-,28-/m0/s1
InChIKeyACSKIWQWRFUBMP-PAIGMYNKSA-N
MW695.92 g/mol
LogP2.09
Rot. Bonds15

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 11563849) has the molecular formula C34H57N5O8S and a molecular weight of 695.92 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID11563849
Molecular FormulaC34H57N5O8S
Molecular Weight695.92 g/mol
Exact Mass695.39
IUPAC Name(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)CCS(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC(O)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)CCCCC1
InChIInChI=1S/C34H57N5O8S/c1-22(2)14-17-48(46,47)21-34(15-7-4-8-16-34)38-33(45)37-28(24-12-5-3-6-13-24)32(44)39-20-25(40)19-27(39)31(43)36-26(29(41)30(35)42)18-23-10-9-11-23/h22-28,40H,3-21H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t25?,26?,27-,28-/m0/s1
InChIKeyACSKIWQWRFUBMP-PAIGMYNKSA-N
XLogP2.09
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.92
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 89061281
(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 58814967
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide
CID 70317816
(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793564
(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766800
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766723
(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 143355241
tert-butyl 1-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylate
CID 143350790
(4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 143357505
(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793675
4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 70320655
(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-[(2S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]azanium
CID 143351349

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide (CID 11563849) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)CCS(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC(O)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)CCCCC1.
What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ACSKIWQWRFUBMP-PAIGMYNKSA-N. The full InChI is InChI=1S/C34H57N5O8S/c1-22(2)14-17-48(46,47)21-34(15-7-4-8-16-34)38-33(45)37-28(24-12-5-3-6-13-24)32(44)39-20-25(40)19-27(39)31(43)36-26(29(41)30(35)42)18-23-10-9-11-23/h22-28,40H,3-21H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t25?,26?,27-,28-/m0/s1.
What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 695.92 g/mol, XLogP of 2.09, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 11563849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).