methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate

C58H84N8O12 — CID 139367144

IUPACmethyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
SMILESCOC(=O)C1(NCCCNC(=O)OC(C)(C)C)CCN(C(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C58H84N8O12/c1-40(2)36-45(63-49(68)46(37-41-22-13-10-14-23-41)64-50(69)47(38-42-24-15-11-16-25-42)65-55(74)78-57(6,7)8)48(67)62-44(28-19-20-31-59-53(72)76-39-43-26-17-12-18-27-43)51(70)66-34-29-58(30-35-66,52(71)75-9)61-33-21-32-60-54(73)77-56(3,4)5/h10-18,22-27,40,44-47,61H,19-21,28-39H2,1-9H3,(H,59,72)(H,60,73)(H,62,67)(H,63,68)(H,64,69)(H,65,74)
InChIKeyBXPQQFYSSDBSSY-UHFFFAOYSA-N
MW1085.35 g/mol
LogP6.00
Rot. Bonds27

About methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate

methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate (PubChem CID 139367144) has the molecular formula C58H84N8O12 and a molecular weight of 1085.35 g/mol. Its IUPAC name is methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
PubChem CID139367144
Molecular FormulaC58H84N8O12
Molecular Weight1085.35 g/mol
Exact Mass1084.62
IUPAC Namemethyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
SMILESCOC(=O)C1(NCCCNC(=O)OC(C)(C)C)CCN(C(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C58H84N8O12/c1-40(2)36-45(63-49(68)46(37-41-22-13-10-14-23-41)64-50(69)47(38-42-24-15-11-16-25-42)65-55(74)78-57(6,7)8)48(67)62-44(28-19-20-31-59-53(72)76-39-43-26-17-12-18-27-43)51(70)66-34-29-58(30-35-66,52(71)75-9)61-33-21-32-60-54(73)77-56(3,4)5/h10-18,22-27,40,44-47,61H,19-21,28-39H2,1-9H3,(H,59,72)(H,60,73)(H,62,67)(H,63,68)(H,64,69)(H,65,74)
InChIKeyBXPQQFYSSDBSSY-UHFFFAOYSA-N
XLogP6.00
TPSA260.93 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001085.35
LogP ≤ 56.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 139367128
2-methoxyethyl 1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783357
[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 146586395
7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-propan-2-yl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146586349
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 146586393
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperidin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137432996
methyl 1-[(2R)-2-[[(2S,5R)-5-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 157124328
methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate
CID 137433045
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[7,7,7-trifluoro-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 174937248
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate (CID 139367144) is methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate is COC(=O)C1(NCCCNC(=O)OC(C)(C)C)CCN(C(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate?
The InChIKey is BXPQQFYSSDBSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84N8O12/c1-40(2)36-45(63-49(68)46(37-41-22-13-10-14-23-41)64-50(69)47(38-42-24-15-11-16-25-42)65-55(74)78-57(6,7)8)48(67)62-44(28-19-20-31-59-53(72)76-39-43-26-17-12-18-27-43)51(70)66-34-29-58(30-35-66,52(71)75-9)61-33-21-32-60-54(73)77-56(3,4)5/h10-18,22-27,40,44-47,61H,19-21,28-39H2,1-9H3,(H,59,72)(H,60,73)(H,62,67)(H,63,68)(H,64,69)(H,65,74).
What are the key properties of methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate?
methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate has a molecular weight of 1085.35 g/mol, XLogP of 6.00, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate is sourced from PubChem (CID 139367144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).