benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate

C65H103NO8 — CID 58271766

IUPACbenzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
SMILESCC[C@H](C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C65H103NO8/c1-8-51(55-32-20-16-28-46(55)38-50(67)42-65(36-24-13-25-37-65)44-66-63(72)74-64(5,6)7)59(68)39-47-29-17-21-33-56(47)52(9-2)60(69)40-48-30-18-22-34-57(48)53(10-3)61(70)41-49-31-19-23-35-58(49)54(11-4)62(71)73-43-45-26-14-12-15-27-45/h12,14-15,26-27,46-49,51-58H,8-11,13,16-25,28-44H2,1-7H3,(H,66,72)/t46-,47-,48-,49-,51+,52+,53+,54+,55-,56-,57-,58-/m1/s1
InChIKeyZFVPKRFQARYGBW-WNZPLUFWSA-N
MW1026.54 g/mol
LogP15.76
Rot. Bonds26

About benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate

benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate (PubChem CID 58271766) has the molecular formula C65H103NO8 and a molecular weight of 1026.54 g/mol. Its IUPAC name is benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
PubChem CID58271766
Molecular FormulaC65H103NO8
Molecular Weight1026.54 g/mol
Exact Mass1025.77
IUPAC Namebenzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
SMILESCC[C@H](C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C65H103NO8/c1-8-51(55-32-20-16-28-46(55)38-50(67)42-65(36-24-13-25-37-65)44-66-63(72)74-64(5,6)7)59(68)39-47-29-17-21-33-56(47)52(9-2)60(69)40-48-30-18-22-34-57(48)53(10-3)61(70)41-49-31-19-23-35-58(49)54(11-4)62(71)73-43-45-26-14-12-15-27-45/h12,14-15,26-27,46-49,51-58H,8-11,13,16-25,28-44H2,1-7H3,(H,66,72)/t46-,47-,48-,49-,51+,52+,53+,54+,55-,56-,57-,58-/m1/s1
InChIKeyZFVPKRFQARYGBW-WNZPLUFWSA-N
XLogP15.76
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.54
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)
CID 159473537
benzyl (2R)-2-[(1R,2R)-2-[[(2R)-2-[(1R,2R)-2-[[2-[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclohexyl]acetyl]amino]cyclohexyl]butanoyl]amino]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne
CID 123891274
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 137440162
tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
CID 18430867
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 142436754
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
benzyl (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 101222864
tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate
CID 68622142

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
The IUPAC name of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate (CID 58271766) is benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate.
What is the SMILES notation for benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
The canonical SMILES for benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate is CC[C@H](C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
The InChIKey is ZFVPKRFQARYGBW-WNZPLUFWSA-N. The full InChI is InChI=1S/C65H103NO8/c1-8-51(55-32-20-16-28-46(55)38-50(67)42-65(36-24-13-25-37-65)44-66-63(72)74-64(5,6)7)59(68)39-47-29-17-21-33-56(47)52(9-2)60(69)40-48-30-18-22-34-57(48)53(10-3)61(70)41-49-31-19-23-35-58(49)54(11-4)62(71)73-43-45-26-14-12-15-27-45/h12,14-15,26-27,46-49,51-58H,8-11,13,16-25,28-44H2,1-7H3,(H,66,72)/t46-,47-,48-,49-,51+,52+,53+,54+,55-,56-,57-,58-/m1/s1.
What are the key properties of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate has a molecular weight of 1026.54 g/mol, XLogP of 15.76, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate is sourced from PubChem (CID 58271766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).