tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate

C47H83N5O14 — CID 176691727

IUPACtert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
SMILESCc1ccc(CCCC(=O)NCCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC=O)cc1
InChIInChI=1S/C47H83N5O14/c1-40-14-16-41(17-15-40)11-10-13-43(54)48-19-7-5-8-20-49-44(55)18-23-58-25-27-60-29-31-62-33-35-64-37-38-65-36-34-63-32-30-61-28-26-59-24-22-50-45(56)42(52-39-53)12-6-9-21-51-46(57)66-47(2,3)4/h14-17,39,42H,5-13,18-38H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,53)
InChIKeyPKYALOAKZYLBBC-UHFFFAOYSA-N
MW942.20 g/mol
LogP3.17
Rot. Bonds45

About tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate

tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate (PubChem CID 176691727) has the molecular formula C47H83N5O14 and a molecular weight of 942.20 g/mol. Its IUPAC name is tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
PubChem CID176691727
Molecular FormulaC47H83N5O14
Molecular Weight942.20 g/mol
Exact Mass941.59
IUPAC Nametert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
SMILESCc1ccc(CCCC(=O)NCCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC=O)cc1
InChIInChI=1S/C47H83N5O14/c1-40-14-16-41(17-15-40)11-10-13-43(54)48-19-7-5-8-20-49-44(55)18-23-58-25-27-60-29-31-62-33-35-64-37-38-65-36-34-63-32-30-61-28-26-59-24-22-50-45(56)42(52-39-53)12-6-9-21-51-46(57)66-47(2,3)4/h14-17,39,42H,5-13,18-38H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,53)
InChIKeyPKYALOAKZYLBBC-UHFFFAOYSA-N
XLogP3.17
TPSA228.57 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds45
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.20
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 163386284
N-[2-[2-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 177194400
N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
CID 178180120
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate
CID 146523246
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 170029738
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
(2S)-6-[[(2S)-2,5-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 171569386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate (CID 176691727) is tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate is Cc1ccc(CCCC(=O)NCCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC=O)cc1.
What is the InChIKey of tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?
The InChIKey is PKYALOAKZYLBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H83N5O14/c1-40-14-16-41(17-15-40)11-10-13-43(54)48-19-7-5-8-20-49-44(55)18-23-58-25-27-60-29-31-62-33-35-64-37-38-65-36-34-63-32-30-61-28-26-59-24-22-50-45(56)42(52-39-53)12-6-9-21-51-46(57)66-47(2,3)4/h14-17,39,42H,5-13,18-38H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)(H,52,53).
What are the key properties of tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate?
tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate has a molecular weight of 942.20 g/mol, XLogP of 3.17, 45 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 176691727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).