(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

C40H61N5O8S — CID 58814967

IUPAC(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
SMILESCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)CCCCC1
InChIInChI=1S/C40H61N5O8S/c1-39(2,3)54(51,52)26-40(20-11-6-12-21-40)44-38(50)43-33(29-18-9-5-10-19-29)37(49)45-24-30(53-25-28-14-7-4-8-15-28)23-32(45)36(48)42-31(34(46)35(41)47)22-27-16-13-17-27/h4,7-8,14-15,27,29-33H,5-6,9-13,16-26H2,1-3H3,(H2,41,47)(H,42,48)(H2,43,44,50)/t30-,31?,32+,33+/m1/s1
InChIKeyVDZDPQBXMYCVLO-MGDKXOPJSA-N
MW772.02 g/mol
LogP4.07
Rot. Bonds15

About (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

(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 (PubChem CID 58814967) has the molecular formula C40H61N5O8S and a molecular weight of 772.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58814967
Molecular FormulaC40H61N5O8S
Molecular Weight772.02 g/mol
Exact Mass771.42
IUPAC Name(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
SMILESCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)CCCCC1
InChIInChI=1S/C40H61N5O8S/c1-39(2,3)54(51,52)26-40(20-11-6-12-21-40)44-38(50)43-33(29-18-9-5-10-19-29)37(49)45-24-30(53-25-28-14-7-4-8-15-28)23-32(45)36(48)42-31(34(46)35(41)47)22-27-16-13-17-27/h4,7-8,14-15,27,29-33H,5-6,9-13,16-26H2,1-3H3,(H2,41,47)(H,42,48)(H2,43,44,50)/t30-,31?,32+,33+/m1/s1
InChIKeyVDZDPQBXMYCVLO-MGDKXOPJSA-N
XLogP4.07
TPSA194.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.02
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 143315834
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 143353375
(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
(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
(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
(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
(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide;propane
CID 143358322
benzyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-ethenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate
CID 143359917
benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate
CID 143102296
benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane
CID 143354557
[(5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58769738

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C2CCCCC2)CCCCC1.
What is the InChIKey of (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?
The InChIKey is VDZDPQBXMYCVLO-MGDKXOPJSA-N. The full InChI is InChI=1S/C40H61N5O8S/c1-39(2,3)54(51,52)26-40(20-11-6-12-21-40)44-38(50)43-33(29-18-9-5-10-19-29)37(49)45-24-30(53-25-28-14-7-4-8-15-28)23-32(45)36(48)42-31(34(46)35(41)47)22-27-16-13-17-27/h4,7-8,14-15,27,29-33H,5-6,9-13,16-26H2,1-3H3,(H2,41,47)(H,42,48)(H2,43,44,50)/t30-,31?,32+,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 772.02 g/mol, XLogP of 4.07, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58814967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).