tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane

C29H46Cl2N4O6 — CID 159750283

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
SMILESC=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.ClCCl
InChIInChI=1S/C28H44N4O6.CH2Cl2/c1-6-8-15-20(23(33)25(35)29-17-7-2)30-24(34)21-16-12-18-32(21)26(36)22(19-13-10-9-11-14-19)31-27(37)38-28(3,4)5;2-1-3/h6-7,19-22H,1-2,8-18H2,3-5H3,(H,29,35)(H,30,34)(H,31,37);1H2/t20?,21-,22-;/m0./s1
InChIKeyNDOIDFCUWAYBBV-HGDDKUDHSA-N
MW617.62 g/mol
LogP4.19
Rot. Bonds12

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane (PubChem CID 159750283) has the molecular formula C29H46Cl2N4O6 and a molecular weight of 617.62 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
PubChem CID159750283
Molecular FormulaC29H46Cl2N4O6
Molecular Weight617.62 g/mol
Exact Mass616.28
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
SMILESC=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.ClCCl
InChIInChI=1S/C28H44N4O6.CH2Cl2/c1-6-8-15-20(23(33)25(35)29-17-7-2)30-24(34)21-16-12-18-32(21)26(36)22(19-13-10-9-11-14-19)31-27(37)38-28(3,4)5;2-1-3/h6-7,19-22H,1-2,8-18H2,3-5H3,(H,29,35)(H,30,34)(H,31,37);1H2/t20?,21-,22-;/m0./s1
InChIKeyNDOIDFCUWAYBBV-HGDDKUDHSA-N
XLogP4.19
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.62
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;propane
CID 160600218
tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
CID 58262818
tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58263197
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58263176
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58262892
acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane
CID 142268365
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163767067
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
CID 58263212
tert-butyl N-[1-cyclopentyl-2-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21017252
tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262629
propane;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) N-[1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 162024913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane (CID 159750283) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC=C.ClCCl.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane?
The InChIKey is NDOIDFCUWAYBBV-HGDDKUDHSA-N. The full InChI is InChI=1S/C28H44N4O6.CH2Cl2/c1-6-8-15-20(23(33)25(35)29-17-7-2)30-24(34)21-16-12-18-32(21)26(36)22(19-13-10-9-11-14-19)31-27(37)38-28(3,4)5;2-1-3/h6-7,19-22H,1-2,8-18H2,3-5H3,(H,29,35)(H,30,34)(H,31,37);1H2/t20?,21-,22-;/m0./s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane has a molecular weight of 617.62 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane is sourced from PubChem (CID 159750283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).