[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate

C32H55N5O12 — CID 134534883

IUPAC[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)CC(C)(C)CC(CO)OC(O)COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C32H55N5O12/c1-23(2)19-32(3,4)20-24(21-38)49-30(44)22-48-31(45)36-10-7-25(39)33-11-12-34-27(41)9-15-46-17-18-47-16-13-35-26(40)8-14-37-28(42)5-6-29(37)43/h5-6,23-24,30,38,44H,7-22H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)(H,36,45)
InChIKeyZYOROZBJXGHFKX-UHFFFAOYSA-N
MW701.81 g/mol
LogP-0.65
Rot. Bonds27

About [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate

[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate (PubChem CID 134534883) has the molecular formula C32H55N5O12 and a molecular weight of 701.81 g/mol. Its IUPAC name is [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
PubChem CID134534883
Molecular FormulaC32H55N5O12
Molecular Weight701.81 g/mol
Exact Mass701.38
IUPAC Name[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)CC(C)(C)CC(CO)OC(O)COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C32H55N5O12/c1-23(2)19-32(3,4)20-24(21-38)49-30(44)22-48-31(45)36-10-7-25(39)33-11-12-34-27(41)9-15-46-17-18-47-16-13-35-26(40)8-14-37-28(42)5-6-29(37)43/h5-6,23-24,30,38,44H,7-22H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)(H,36,45)
InChIKeyZYOROZBJXGHFKX-UHFFFAOYSA-N
XLogP-0.65
TPSA231.16 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.81
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate (CID 134534883) is [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate is CC(C)CC(C)(C)CC(CO)OC(O)COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
The InChIKey is ZYOROZBJXGHFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N5O12/c1-23(2)19-32(3,4)20-24(21-38)49-30(44)22-48-31(45)36-10-7-25(39)33-11-12-34-27(41)9-15-46-17-18-47-16-13-35-26(40)8-14-37-28(42)5-6-29(37)43/h5-6,23-24,30,38,44H,7-22H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)(H,36,45).
What are the key properties of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate has a molecular weight of 701.81 g/mol, XLogP of -0.65, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 134534883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).