bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol

C89H136N12O19 — CID 139115195

IUPACbis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.CO
InChIInChI=1S/2C44H66N6O9.CH4O/c2*1-42(2,3)59-41(57)48-34-24-12-18-28(34)36(52)46-31-21-13-19-29(31)37(53)49-43(4,5)39(55)47-33-23-11-17-27(33)35(51)45-32-22-14-20-30(32)38(54)50-44(6,7)40(56)58-25-26-15-9-8-10-16-26;1-2/h2*8-10,15-16,27-34H,11-14,17-25H2,1-7H3,(H,45,51)(H,46,52)(H,47,55)(H,48,57)(H,49,53)(H,50,54);2H,1H3/t2*27-,28-,29-,30-,31-,32-,33-,34-;/m00./s1
InChIKeyRMUSQJHNCMYGLN-YXVGNALHSA-N
MW1678.13 g/mol
LogP7.74
Rot. Bonds28

About bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol

bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol (PubChem CID 139115195) has the molecular formula C89H136N12O19 and a molecular weight of 1678.13 g/mol. Its IUPAC name is bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol.

Molecular Properties

Compound Namebis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol
PubChem CID139115195
Molecular FormulaC89H136N12O19
Molecular Weight1678.13 g/mol
Exact Mass1677.00
IUPAC Namebis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.CO
InChIInChI=1S/2C44H66N6O9.CH4O/c2*1-42(2,3)59-41(57)48-34-24-12-18-28(34)36(52)46-31-21-13-19-29(31)37(53)49-43(4,5)39(55)47-33-23-11-17-27(33)35(51)45-32-22-14-20-30(32)38(54)50-44(6,7)40(56)58-25-26-15-9-8-10-16-26;1-2/h2*8-10,15-16,27-34H,11-14,17-25H2,1-7H3,(H,45,51)(H,46,52)(H,47,55)(H,48,57)(H,49,53)(H,50,54);2H,1H3/t2*27-,28-,29-,30-,31-,32-,33-,34-;/m00./s1
InChIKeyRMUSQJHNCMYGLN-YXVGNALHSA-N
XLogP7.74
TPSA440.49 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.13
LogP ≤ 57.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol with MolForge

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Related Compounds

dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate
CID 139117093
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
ethoxyethane;trans-benzyl (1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-2-[[(1R,2R)-4,4-dimethyl-2-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]-4,4-dimethylcyclopentanecarbonyl]amino]cyclopentane-1-carboxylate
CID 139114766
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 10695896
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994

Frequently Asked Questions

What is the IUPAC name of bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol?
The IUPAC name of bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol (CID 139115195) is bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol.
What is the SMILES notation for bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol?
The canonical SMILES for bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.CO.
What is the InChIKey of bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol?
The InChIKey is RMUSQJHNCMYGLN-YXVGNALHSA-N. The full InChI is InChI=1S/2C44H66N6O9.CH4O/c2*1-42(2,3)59-41(57)48-34-24-12-18-28(34)36(52)46-31-21-13-19-29(31)37(53)49-43(4,5)39(55)47-33-23-11-17-27(33)35(51)45-32-22-14-20-30(32)38(54)50-44(6,7)40(56)58-25-26-15-9-8-10-16-26;1-2/h2*8-10,15-16,27-34H,11-14,17-25H2,1-7H3,(H,45,51)(H,46,52)(H,47,55)(H,48,57)(H,49,53)(H,50,54);2H,1H3/t2*27-,28-,29-,30-,31-,32-,33-,34-;/m00./s1.
What are the key properties of bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol?
bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol has a molecular weight of 1678.13 g/mol, XLogP of 7.74, 28 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl 2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]cyclopentanecarbonyl]amino]propanoate);methanol is sourced from PubChem (CID 139115195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).