2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate

C39H57N5O8 — CID 21016748

IUPAC2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)C1CC2(CCCC2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1
InChIInChI=1S/C39H57N5O8/c1-5-14-29(34(47)36(49)40-22-31(46)42-32(26(4)45)27-15-8-6-9-16-27)41-35(48)30-21-39(19-12-13-20-39)24-44(30)37(50)33(28-17-10-7-11-18-28)43-38(51)52-23-25(2)3/h6,8-9,15-16,25,28-30,32-33H,5,7,10-14,17-24H2,1-4H3,(H,40,49)(H,41,48)(H,42,46)(H,43,51)
InChIKeyABTMDEOAXYSREB-UHFFFAOYSA-N
MW723.91 g/mol
LogP3.90
Rot. Bonds16

About 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate (PubChem CID 21016748) has the molecular formula C39H57N5O8 and a molecular weight of 723.91 g/mol. Its IUPAC name is 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
PubChem CID21016748
Molecular FormulaC39H57N5O8
Molecular Weight723.91 g/mol
Exact Mass723.42
IUPAC Name2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)C1CC2(CCCC2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1
InChIInChI=1S/C39H57N5O8/c1-5-14-29(34(47)36(49)40-22-31(46)42-32(26(4)45)27-15-8-6-9-16-27)41-35(48)30-21-39(19-12-13-20-39)24-44(30)37(50)33(28-17-10-7-11-18-28)43-38(51)52-23-25(2)3/h6,8-9,15-16,25,28-30,32-33H,5,7,10-14,17-24H2,1-4H3,(H,40,49)(H,41,48)(H,42,46)(H,43,51)
InChIKeyABTMDEOAXYSREB-UHFFFAOYSA-N
XLogP3.90
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.91
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 59115769
methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58605931
2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 21016158
2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605236
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 59115547
2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21016746
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 11535122
2-methylpropyl N-[1-cyclohexyl-2-[(3S,8S)-8-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 58705722
(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58605756
methyl 2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;methyl 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methyl-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 159096376
2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(2-methylcyclopropyl)-2,3-dioxo-3-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R,6R)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 158045566
2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 21016791

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate (CID 21016748) is 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1CC2(CCCC2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is ABTMDEOAXYSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N5O8/c1-5-14-29(34(47)36(49)40-22-31(46)42-32(26(4)45)27-15-8-6-9-16-27)41-35(48)30-21-39(19-12-13-20-39)24-44(30)37(50)33(28-17-10-7-11-18-28)43-38(51)52-23-25(2)3/h6,8-9,15-16,25,28-30,32-33H,5,7,10-14,17-24H2,1-4H3,(H,40,49)(H,41,48)(H,42,46)(H,43,51).
What are the key properties of 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 723.91 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21016748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).