1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide

C31H45N7O6 — CID 143353426

IUPAC1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESC=N/C=C\N=C\CC(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(=O)NC1CC1)C1CCCCC1
InChIInChI=1S/C31H45N7O6/c1-32-15-16-33-14-13-25(39)37-27(21-6-3-2-4-7-21)30(43)34-19-26(40)38-17-5-8-24(38)29(42)36-23(18-20-9-10-20)28(41)31(44)35-22-11-12-22/h14-16,20-24,27H,1-13,17-19H2,(H,34,43)(H,35,44)(H,36,42)(H,37,39)/b16-15-,33-14+
InChIKeyJVXLWZHAHHONBF-QMIWFNRZSA-N
MW611.74 g/mol
LogP0.92
Rot. Bonds16

About 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide

1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 143353426) has the molecular formula C31H45N7O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID143353426
Molecular FormulaC31H45N7O6
Molecular Weight611.74 g/mol
Exact Mass611.34
IUPAC Name1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESC=N/C=C\N=C\CC(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(=O)NC1CC1)C1CCCCC1
InChIInChI=1S/C31H45N7O6/c1-32-15-16-33-14-13-25(39)37-27(21-6-3-2-4-7-21)30(43)34-19-26(40)38-17-5-8-24(38)29(42)36-23(18-20-9-10-20)28(41)31(44)35-22-11-12-22/h14-16,20-24,27H,1-13,17-19H2,(H,34,43)(H,35,44)(H,36,42)(H,37,39)/b16-15-,33-14+
InChIKeyJVXLWZHAHHONBF-QMIWFNRZSA-N
XLogP0.92
TPSA178.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 165393708
N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 143363018
N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-2-[[2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 143353846
2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 67395765
cyclopropyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262946
N-[2-[[2-[2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 143064089
tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane
CID 143101961
(2S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(sulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 71057614
(2S)-1-[2-(cyclopentylcarbamoylamino)acetyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833402
1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
CID 176958834
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-3-[1-(4-methylcyclohexyl)oxyethenylamino]prop-1-en-2-yl]pyrrolidine-2-carboxamide;ethane
CID 142110138
1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide
CID 76749525

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide (CID 143353426) is 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide is C=N/C=C\N=C\CC(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(=O)NC1CC1)C1CCCCC1.
What is the InChIKey of 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is JVXLWZHAHHONBF-QMIWFNRZSA-N. The full InChI is InChI=1S/C31H45N7O6/c1-32-15-16-33-14-13-25(39)37-27(21-6-3-2-4-7-21)30(43)34-19-26(40)38-17-5-8-24(38)29(42)36-23(18-20-9-10-20)28(41)31(44)35-22-11-12-22/h14-16,20-24,27H,1-13,17-19H2,(H,34,43)(H,35,44)(H,36,42)(H,37,39)/b16-15-,33-14+.
What are the key properties of 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?
1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 611.74 g/mol, XLogP of 0.92, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).