tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate

C39H69N5O8 — CID 57177359

IUPACtert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate
SMILESCN(C1CCCCCC1)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H69N5O8/c1-37(2,3)50-32(45)27-31(42(10)28-17-13-11-12-14-18-28)33(46)44-23-16-15-19-29(44)22-26-49-30-20-24-43(25-21-30)34(40-35(47)51-38(4,5)6)41-36(48)52-39(7,8)9/h28-31H,11-27H2,1-10H3,(H,40,41,47,48)/t29-,31-/m0/s1
InChIKeyIQUTVZOZIDNDBC-SMCANUKXSA-N
MW736.01 g/mol
LogP6.81
Rot. Bonds9

About tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate

tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate (PubChem CID 57177359) has the molecular formula C39H69N5O8 and a molecular weight of 736.01 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate
PubChem CID57177359
Molecular FormulaC39H69N5O8
Molecular Weight736.01 g/mol
Exact Mass735.51
IUPAC Nametert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate
SMILESCN(C1CCCCCC1)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H69N5O8/c1-37(2,3)50-32(45)27-31(42(10)28-17-13-11-12-14-18-28)33(46)44-23-16-15-19-29(44)22-26-49-30-20-24-43(25-21-30)34(40-35(47)51-38(4,5)6)41-36(48)52-39(7,8)9/h28-31H,11-27H2,1-10H3,(H,40,41,47,48)/t29-,31-/m0/s1
InChIKeyIQUTVZOZIDNDBC-SMCANUKXSA-N
XLogP6.81
TPSA139.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.01
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate
CID 67556951
tert-butyl (3S)-4-[2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 10974923
tert-butyl (4S)-5-[(2S)-2-[2-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 10952981
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride
CID 67558808
tert-butyl N-[4-amino-3-[cycloheptyl(methyl)amino]butan-2-yl]carbamate
CID 102729640
4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
CID 57122217
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride
CID 67558574
tert-butyl N-[[4-(1,3-dioxoisoindol-2-yl)oxypiperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;O-(1-prop-1-en-2-ylpiperidin-4-yl)hydroxylamine
CID 158604271
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl 2-[[bis(dimethylamino)methylideneamino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111085918
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate (CID 57177359) is tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate is CN(C1CCCCCC1)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate?
The InChIKey is IQUTVZOZIDNDBC-SMCANUKXSA-N. The full InChI is InChI=1S/C39H69N5O8/c1-37(2,3)50-32(45)27-31(42(10)28-17-13-11-12-14-18-28)33(46)44-23-16-15-19-29(44)22-26-49-30-20-24-43(25-21-30)34(40-35(47)51-38(4,5)6)41-36(48)52-39(7,8)9/h28-31H,11-27H2,1-10H3,(H,40,41,47,48)/t29-,31-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate?
tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate has a molecular weight of 736.01 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[cycloheptyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 57177359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).