[3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C54H101N11O18 — CID 91293644

IUPAC[3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)OCCC(=O)NCCCCC(C=O)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)C(C)N=O)CCNC(C)(C)C(C)N=O
InChIInChI=1S/C54H101N11O18/c1-42(64-74)53(4,5)61-20-15-45(16-21-62-54(6,7)43(2)65-75)14-19-57-47(68)12-10-13-49(70)63-46(39-66)11-8-9-18-56-48(69)17-26-83-52(73)60-25-30-79-34-38-81-37-33-78-29-24-59-51(72)41-82-40-50(71)58-23-28-77-32-36-80-35-31-76-27-22-55-44(3)67/h39,42-43,45-46,61-62H,8-38,40-41H2,1-7H3,(H,55,67)(H,56,69)(H,57,68)(H,58,71)(H,59,72)(H,60,73)(H,63,70)
InChIKeyWMNIMKUHQXDHFV-UHFFFAOYSA-N
MW1192.46 g/mol
LogP0.68
Rot. Bonds57

About [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 91293644) has the molecular formula C54H101N11O18 and a molecular weight of 1192.46 g/mol. Its IUPAC name is [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID91293644
Molecular FormulaC54H101N11O18
Molecular Weight1192.46 g/mol
Exact Mass1191.73
IUPAC Name[3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)OCCC(=O)NCCCCC(C=O)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)C(C)N=O)CCNC(C)(C)C(C)N=O
InChIInChI=1S/C54H101N11O18/c1-42(64-74)53(4,5)61-20-15-45(16-21-62-54(6,7)43(2)65-75)14-19-57-47(68)12-10-13-49(70)63-46(39-66)11-8-9-18-56-48(69)17-26-83-52(73)60-25-30-79-34-38-81-37-33-78-29-24-59-51(72)41-82-40-50(71)58-23-28-77-32-36-80-35-31-76-27-22-55-44(3)67/h39,42-43,45-46,61-62H,8-38,40-41H2,1-7H3,(H,55,67)(H,56,69)(H,57,68)(H,58,71)(H,59,72)(H,60,73)(H,63,70)
InChIKeyWMNIMKUHQXDHFV-UHFFFAOYSA-N
XLogP0.68
TPSA377.53 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds57
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.46
LogP ≤ 50.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

3-[2-(2-acetamidoethoxy)ethoxy]-N-[(5S)-5-[[2-[2-[[5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]amino]-2-oxoethoxy]acetyl]amino]-6-oxohexyl]propanamide
CID 91545548
2-[2-(2-ethoxyethylamino)-2-oxoethoxy]-N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]acetamide
CID 90860059
3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[6-(methylamino)-1-oxohexan-2-yl]propanamide
CID 172626037
N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide
CID 91578842
N-[6-[(6-amino-6-oxohexyl)amino]-5-[[5-[1,3-bis[(2-methyl-3-nitrosobutan-2-yl)amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 90943673
2-amino-6-[[2-[2-[2-[[4-[18-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]octadecanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 177135833
4-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]-N-butylbutanamide
CID 123251408
20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 139395344
(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
CID 134198402
N'-[2-[2-[2-[2-[2-[2-(aminomethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[2-[2-[2-[2-[2-[2-[[(3R)-7-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-3-carbamoylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 172966106
(2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 171545693
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-hydrazinylpentyl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88960098

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 91293644) is [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)OCCC(=O)NCCCCC(C=O)NC(=O)CCCC(=O)NCCC(CCNC(C)(C)C(C)N=O)CCNC(C)(C)C(C)N=O.
What is the InChIKey of [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is WMNIMKUHQXDHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H101N11O18/c1-42(64-74)53(4,5)61-20-15-45(16-21-62-54(6,7)43(2)65-75)14-19-57-47(68)12-10-13-49(70)63-46(39-66)11-8-9-18-56-48(69)17-26-83-52(73)60-25-30-79-34-38-81-37-33-78-29-24-59-51(72)41-82-40-50(71)58-23-28-77-32-36-80-35-31-76-27-22-55-44(3)67/h39,42-43,45-46,61-62H,8-38,40-41H2,1-7H3,(H,55,67)(H,56,69)(H,57,68)(H,58,71)(H,59,72)(H,60,73)(H,63,70).
What are the key properties of [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
[3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1192.46 g/mol, XLogP of 0.68, 57 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[[5-[[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl] N-[2-[2-[2-[2-[[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 91293644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).