[(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate

C55H102N4O21 — CID 146483326

IUPAC[(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](OC(N)=O)C(C)C)ccc1CO
InChIInChI=1S/C55H102N4O21/c1-47(2)52(80-55(56)63)54(62)57-48(3)53(61)58-51-11-10-50(46-60)49(45-51)9-6-12-59(13-7-15-66-21-23-70-29-31-74-37-39-78-43-41-76-35-33-72-27-25-68-19-17-64-4)14-8-16-67-22-24-71-30-32-75-38-40-79-44-42-77-36-34-73-28-26-69-20-18-65-5/h10-11,45,47-48,52,60H,6-9,12-44,46H2,1-5H3,(H2,56,63)(H,57,62)(H,58,61)/t48-,52-/m0/s1
InChIKeyMGVUBDKIYWLPIU-WSAZUKHHSA-N
MW1155.43 g/mol
LogP2.28
Rot. Bonds61

About [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate

[(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate (PubChem CID 146483326) has the molecular formula C55H102N4O21 and a molecular weight of 1155.43 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
PubChem CID146483326
Molecular FormulaC55H102N4O21
Molecular Weight1155.43 g/mol
Exact Mass1154.70
IUPAC Name[(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](OC(N)=O)C(C)C)ccc1CO
InChIInChI=1S/C55H102N4O21/c1-47(2)52(80-55(56)63)54(62)57-48(3)53(61)58-51-11-10-50(46-60)49(45-51)9-6-12-59(13-7-15-66-21-23-70-29-31-74-37-39-78-43-41-76-35-33-72-27-25-68-19-17-64-4)14-8-16-67-22-24-71-30-32-75-38-40-79-44-42-77-36-34-73-28-26-69-20-18-65-5/h10-11,45,47-48,52,60H,6-9,12-44,46H2,1-5H3,(H2,56,63)(H,57,62)(H,58,61)/t48-,52-/m0/s1
InChIKeyMGVUBDKIYWLPIU-WSAZUKHHSA-N
XLogP2.28
TPSA281.67 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds61
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.43
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate with MolForge

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Related Compounds

tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate
CID 177365558
[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 145098254
[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 177216840
[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 142493393
[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 175196938
benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 175060650
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773
5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane
CID 170595541
(2R)-2-amino-N-[3-(2-methoxyethoxy)propyl]-2-phenylacetamide
CID 61275798
(2S)-2-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)propanamide
CID 30904982
[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid
CID 170354528
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate (CID 146483326) is [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate is COCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](OC(N)=O)C(C)C)ccc1CO.
What is the InChIKey of [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate?
The InChIKey is MGVUBDKIYWLPIU-WSAZUKHHSA-N. The full InChI is InChI=1S/C55H102N4O21/c1-47(2)52(80-55(56)63)54(62)57-48(3)53(61)58-51-11-10-50(46-60)49(45-51)9-6-12-59(13-7-15-66-21-23-70-29-31-74-37-39-78-43-41-76-35-33-72-27-25-68-19-17-64-4)14-8-16-67-22-24-71-30-32-75-38-40-79-44-42-77-36-34-73-28-26-69-20-18-65-5/h10-11,45,47-48,52,60H,6-9,12-44,46H2,1-5H3,(H2,56,63)(H,57,62)(H,58,61)/t48-,52-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate?
[(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate has a molecular weight of 1155.43 g/mol, XLogP of 2.28, 61 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 146483326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).