tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C39H54N4O7 — CID 59115751

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)[C@H](C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C39H54N4O7/c1-7-15-30(34(44)36(46)40-22-8-2)41-35(45)31-23-32(49-24-28-20-14-19-26-16-12-13-21-29(26)28)25(3)43(31)37(47)33(27-17-10-9-11-18-27)42-38(48)50-39(4,5)6/h8,12-14,16,19-21,25,27,30-33H,2,7,9-11,15,17-18,22-24H2,1,3-6H3,(H,40,46)(H,41,45)(H,42,48)/t25-,30?,31-,32+,33-/m0/s1
InChIKeyGCGFCXWCEOYPRW-CAHFOMLUSA-N
MW690.88 g/mol
LogP5.34
Rot. Bonds14

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 59115751) has the molecular formula C39H54N4O7 and a molecular weight of 690.88 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID59115751
Molecular FormulaC39H54N4O7
Molecular Weight690.88 g/mol
Exact Mass690.40
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)[C@H](C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C39H54N4O7/c1-7-15-30(34(44)36(46)40-22-8-2)41-35(45)31-23-32(49-24-28-20-14-19-26-16-12-13-21-29(26)28)25(3)43(31)37(47)33(27-17-10-9-11-18-27)42-38(48)50-39(4,5)6/h8,12-14,16,19-21,25,27,30-33H,2,7,9-11,15,17-18,22-24H2,1,3-6H3,(H,40,46)(H,41,45)(H,42,48)/t25-,30?,31-,32+,33-/m0/s1
InChIKeyGCGFCXWCEOYPRW-CAHFOMLUSA-N
XLogP5.34
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58908502
tert-butyl N-[(1S)-1-cyclohexyl-2-[3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58604929
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
2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 15957514
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
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
tert-butyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605662
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 N-[(1S)-1-cyclohexyl-2-[(1R,2S)-6,6-dimethyl-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58605562
tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
CID 143354528
benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
CID 163704372
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 59115751) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)[C@H](C)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is GCGFCXWCEOYPRW-CAHFOMLUSA-N. The full InChI is InChI=1S/C39H54N4O7/c1-7-15-30(34(44)36(46)40-22-8-2)41-35(45)31-23-32(49-24-28-20-14-19-26-16-12-13-21-29(26)28)25(3)43(31)37(47)33(27-17-10-9-11-18-27)42-38(48)50-39(4,5)6/h8,12-14,16,19-21,25,27,30-33H,2,7,9-11,15,17-18,22-24H2,1,3-6H3,(H,40,46)(H,41,45)(H,42,48)/t25-,30?,31-,32+,33-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 690.88 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59115751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).