methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate

C36H52N6O9 — CID 56950351

IUPACmethyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C36H52N6O9/c1-50-32(45)12-7-21-39-34(47)25-14-17-28(25)41-30(43)10-5-19-37-33(46)24-13-16-27(24)40-31(44)11-6-20-38-35(48)26-15-18-29(26)42-36(49)51-22-23-8-3-2-4-9-23/h2-4,8-9,24-29H,5-7,10-22H2,1H3,(H,37,46)(H,38,48)(H,39,47)(H,40,44)(H,41,43)(H,42,49)/t24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyIVUBZLYNCHQBJD-VUTJFYCQSA-N
MW712.85 g/mol
LogP1.34
Rot. Bonds20

About methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate

methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate (PubChem CID 56950351) has the molecular formula C36H52N6O9 and a molecular weight of 712.85 g/mol. Its IUPAC name is methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
PubChem CID56950351
Molecular FormulaC36H52N6O9
Molecular Weight712.85 g/mol
Exact Mass712.38
IUPAC Namemethyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C36H52N6O9/c1-50-32(45)12-7-21-39-34(47)25-14-17-28(25)41-30(43)10-5-19-37-33(46)24-13-16-27(24)40-31(44)11-6-20-38-35(48)26-15-18-29(26)42-36(49)51-22-23-8-3-2-4-9-23/h2-4,8-9,24-29H,5-7,10-22H2,1H3,(H,37,46)(H,38,48)(H,39,47)(H,40,44)(H,41,43)(H,42,49)/t24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyIVUBZLYNCHQBJD-VUTJFYCQSA-N
XLogP1.34
TPSA210.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate with MolForge

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Related Compounds

cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl 3-[[(1S,3R,4R)-3-hydroxy-4-[(2-phenylacetyl)amino]cyclohexanecarbonyl]amino]propanoate
CID 162637072
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate (CID 56950351) is methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate is COC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)CCCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate?
The InChIKey is IVUBZLYNCHQBJD-VUTJFYCQSA-N. The full InChI is InChI=1S/C36H52N6O9/c1-50-32(45)12-7-21-39-34(47)25-14-17-28(25)41-30(43)10-5-19-37-33(46)24-13-16-27(24)40-31(44)11-6-20-38-35(48)26-15-18-29(26)42-36(49)51-22-23-8-3-2-4-9-23/h2-4,8-9,24-29H,5-7,10-22H2,1H3,(H,37,46)(H,38,48)(H,39,47)(H,40,44)(H,41,43)(H,42,49)/t24-,25-,26-,27+,28+,29+/m1/s1.
What are the key properties of methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate?
methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate has a molecular weight of 712.85 g/mol, XLogP of 1.34, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate is sourced from PubChem (CID 56950351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).