2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate

C34H39N7O10 — CID 157266473

IUPAC2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate
SMILESN#CCN(CC#N)C(=O)CCCn1c(=O)n(CCCC(=O)OCCOc2ccccc2)c(=O)n(CCNC(=O)OCCOc2ccccc2)c1=O
InChIInChI=1S/C34H39N7O10/c35-15-20-38(21-16-36)29(42)13-7-18-39-32(45)40(19-8-14-30(43)50-25-23-48-27-9-3-1-4-10-27)34(47)41(33(39)46)22-17-37-31(44)51-26-24-49-28-11-5-2-6-12-28/h1-6,9-12H,7-8,13-14,17-26H2,(H,37,44)
InChIKeyNBNLQBDMBFAQTR-UHFFFAOYSA-N
MW705.73 g/mol
LogP1.04
Rot. Bonds21

About 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate

2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate (PubChem CID 157266473) has the molecular formula C34H39N7O10 and a molecular weight of 705.73 g/mol. Its IUPAC name is 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate.

Molecular Properties

Compound Name2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate
PubChem CID157266473
Molecular FormulaC34H39N7O10
Molecular Weight705.73 g/mol
Exact Mass705.28
IUPAC Name2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate
SMILESN#CCN(CC#N)C(=O)CCCn1c(=O)n(CCCC(=O)OCCOc2ccccc2)c(=O)n(CCNC(=O)OCCOc2ccccc2)c1=O
InChIInChI=1S/C34H39N7O10/c35-15-20-38(21-16-36)29(42)13-7-18-39-32(45)40(19-8-14-30(43)50-25-23-48-27-9-3-1-4-10-27)34(47)41(33(39)46)22-17-37-31(44)51-26-24-49-28-11-5-2-6-12-28/h1-6,9-12H,7-8,13-14,17-26H2,(H,37,44)
InChIKeyNBNLQBDMBFAQTR-UHFFFAOYSA-N
XLogP1.04
TPSA216.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.73
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate with MolForge

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Related Compounds

N,N-bis(cyanomethyl)-3-phenoxypropanamide
CID 60592055
3-phenylpropyl N-(2-phenoxyethyl)carbamate
CID 6733581
N,N-bis(cyanomethyl)-2-phenoxyacetamide
CID 842502
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
N-[2-(3-methyl-2-oxobenzimidazol-1-yl)ethyl]-4-phenoxybutanamide
CID 110396282
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
2-phenylethyl 4-(ethoxycarbonylamino)butanoate
CID 155528257
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
N-(3-cyanopropyl)-3-phenoxypropanamide
CID 62666822
ethyl N-[2-(3-phenoxypropylcarbamoylamino)ethyl]carbamate
CID 108883312
2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398979

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate?
The IUPAC name of 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate (CID 157266473) is 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate.
What is the SMILES notation for 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate?
The canonical SMILES for 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate is N#CCN(CC#N)C(=O)CCCn1c(=O)n(CCCC(=O)OCCOc2ccccc2)c(=O)n(CCNC(=O)OCCOc2ccccc2)c1=O.
What is the InChIKey of 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate?
The InChIKey is NBNLQBDMBFAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O10/c35-15-20-38(21-16-36)29(42)13-7-18-39-32(45)40(19-8-14-30(43)50-25-23-48-27-9-3-1-4-10-27)34(47)41(33(39)46)22-17-37-31(44)51-26-24-49-28-11-5-2-6-12-28/h1-6,9-12H,7-8,13-14,17-26H2,(H,37,44).
What are the key properties of 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate?
2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate has a molecular weight of 705.73 g/mol, XLogP of 1.04, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-[3-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-2,4,6-trioxo-5-[2-(2-phenoxyethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]butanoate is sourced from PubChem (CID 157266473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).