(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C45H69N3O15 — CID 171541580

IUPAC(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C45H69N3O15/c1-45(2,3)63-44(53)48-40(42(50)51)14-8-9-16-46-41(49)15-18-54-20-22-56-24-26-58-28-30-60-32-33-61-31-29-59-27-25-57-23-21-55-19-17-47-43(52)62-34-39-37-12-6-4-10-35(37)36-11-5-7-13-38(36)39/h4-7,10-13,39-40H,8-9,14-34H2,1-3H3,(H,46,49)(H,47,52)(H,48,53)(H,50,51)/t40-/m0/s1
InChIKeyGBRLYNVOFBZTPS-FAIXQHPJSA-N
MW892.05 g/mol
LogP4.31
Rot. Bonds36

About (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 171541580) has the molecular formula C45H69N3O15 and a molecular weight of 892.05 g/mol. Its IUPAC name is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID171541580
Molecular FormulaC45H69N3O15
Molecular Weight892.05 g/mol
Exact Mass891.47
IUPAC Name(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C45H69N3O15/c1-45(2,3)63-44(53)48-40(42(50)51)14-8-9-16-46-41(49)15-18-54-20-22-56-24-26-58-28-30-60-32-33-61-31-29-59-27-25-57-23-21-55-19-17-47-43(52)62-34-39-37-12-6-4-10-35(37)36-11-5-7-13-38(36)39/h4-7,10-13,39-40H,8-9,14-34H2,1-3H3,(H,46,49)(H,47,52)(H,48,53)(H,50,51)/t40-/m0/s1
InChIKeyGBRLYNVOFBZTPS-FAIXQHPJSA-N
XLogP4.31
TPSA216.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.05
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
tert-butyl 18-[[6-[3-[2-[2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285152
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 177277679
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]hexanoic acid
CID 155885797
(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118247237
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131729184
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 172529557
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 171541580) is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is GBRLYNVOFBZTPS-FAIXQHPJSA-N. The full InChI is InChI=1S/C45H69N3O15/c1-45(2,3)63-44(53)48-40(42(50)51)14-8-9-16-46-41(49)15-18-54-20-22-56-24-26-58-28-30-60-32-33-61-31-29-59-27-25-57-23-21-55-19-17-47-43(52)62-34-39-37-12-6-4-10-35(37)36-11-5-7-13-38(36)39/h4-7,10-13,39-40H,8-9,14-34H2,1-3H3,(H,46,49)(H,47,52)(H,48,53)(H,50,51)/t40-/m0/s1.
What are the key properties of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 892.05 g/mol, XLogP of 4.31, 36 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 171541580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).