(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate

C33H57N3O7 — CID 91131220

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C33H57N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(37)35-27(31(40)43-36-29(38)24-25-30(36)39)22-20-21-26-34-32(41)42-33(2,3)4/h12-13,24-25,27,38-39H,5-11,14-23,26H2,1-4H3,(H,34,41)(H,35,37)
InChIKeyHLZKZUHRHNBYMO-UHFFFAOYSA-N
MW607.83 g/mol
LogP7.07
Rot. Bonds23

About (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate (PubChem CID 91131220) has the molecular formula C33H57N3O7 and a molecular weight of 607.83 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate
PubChem CID91131220
Molecular FormulaC33H57N3O7
Molecular Weight607.83 g/mol
Exact Mass607.42
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C33H57N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(37)35-27(31(40)43-36-29(38)24-25-30(36)39)22-20-21-26-34-32(41)42-33(2,3)4/h12-13,24-25,27,38-39H,5-11,14-23,26H2,1-4H3,(H,34,41)(H,35,37)
InChIKeyHLZKZUHRHNBYMO-UHFFFAOYSA-N
XLogP7.07
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.83
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54241207
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
tert-butyl N-[(5S)-6-[[4-(methylaminomethyl)piperazin-1-yl]methylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate;tert-butyl N-[(5S)-5-[[(Z)-octadec-9-enoyl]amino]-6-oxoheptyl]carbamate
CID 161034387
5-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanedioate
CID 170781222
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
CID 159752971
tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate
CID 69256464
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
tert-butyl N-[5-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[[1-[[6-[3-[4-[3-(methylamino)propyl]piperazin-1-yl]propylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate;tert-butyl N-[5-[[2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[[5-[[(Z)-octadec-9-enyl]amino]-6-oxoheptyl]amino]-6-oxohexyl]carbamate
CID 158077580

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate (CID 91131220) is (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate is CCCCCCCCC=CCCCCCCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate?
The InChIKey is HLZKZUHRHNBYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(37)35-27(31(40)43-36-29(38)24-25-30(36)39)22-20-21-26-34-32(41)42-33(2,3)4/h12-13,24-25,27,38-39H,5-11,14-23,26H2,1-4H3,(H,34,41)(H,35,37).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate has a molecular weight of 607.83 g/mol, XLogP of 7.07, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate is sourced from PubChem (CID 91131220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).