2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate

C27H45N5O12 — CID 18339258

IUPAC2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C27H45N5O12/c1-39-13-15-41-17-19-43-26(37)30-9-4-3-5-21(31-27(38)44-20-18-42-16-14-40-2)25(36)29-11-10-28-22(33)8-12-32-23(34)6-7-24(32)35/h6-7,21H,3-5,8-20H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)(H,31,38)
InChIKeyUNUWOGQPZYWSKR-UHFFFAOYSA-N
MW631.68 g/mol
LogP-1.15
Rot. Bonds25

About 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate

2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 18339258) has the molecular formula C27H45N5O12 and a molecular weight of 631.68 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID18339258
Molecular FormulaC27H45N5O12
Molecular Weight631.68 g/mol
Exact Mass631.31
IUPAC Name2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C27H45N5O12/c1-39-13-15-41-17-19-43-26(37)30-9-4-3-5-21(31-27(38)44-20-18-42-16-14-40-2)25(36)29-11-10-28-22(33)8-12-32-23(34)6-7-24(32)35/h6-7,21H,3-5,8-20H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)(H,31,38)
InChIKeyUNUWOGQPZYWSKR-UHFFFAOYSA-N
XLogP-1.15
TPSA209.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

Poly(oxy-1,2-ethanediyl), I+/-,I+/-a(2)-[[(1S)-1-[[[2-[[7-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxoheptyl]amino]ethyl]amino]carbonyl]-1,5-pentanediyl]bis(iminocarbonyl)]bis[I-methoxy-
CID 165366129
6-[[2-[2-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
3-(2-methoxyethoxy)propyl N-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-[3-(2-methoxyethoxy)propoxycarbonylamino]-1-oxohexan-2-yl]carbamate;pyrrol-1-ide-2,5-dione;tungsten(2+)
CID 21026672
methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 23578059
methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 57757392
methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
CID 58233803
ethyl N-[1-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58331330
methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate
CID 58480607
ethyl N-[1-[[1,5-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58571170
ethyl N-[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7-(ethoxycarbonylamino)heptan-3-yl]carbamate
CID 58601510
methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58771415
methyl N-[1-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58771417

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 18339258) is 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate is COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is UNUWOGQPZYWSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O12/c1-39-13-15-41-17-19-43-26(37)30-9-4-3-5-21(31-27(38)44-20-18-42-16-14-40-2)25(36)29-11-10-28-22(33)8-12-32-23(34)6-7-24(32)35/h6-7,21H,3-5,8-20H2,1-2H3,(H,28,33)(H,29,36)(H,30,37)(H,31,38).
What are the key properties of 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?
2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 631.68 g/mol, XLogP of -1.15, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 18339258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).