(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione

C21H30N4O4 — CID 140510844

IUPAC(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione
SMILESNCCCC[C@@H]1NC(=O)OC/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C21H30N4O4/c22-12-6-5-11-17-20(27)24-18(15-16-9-3-1-4-10-16)19(26)23-13-7-2-8-14-29-21(28)25-17/h1-4,8-10,17-18H,5-7,11-15,22H2,(H,23,26)(H,24,27)(H,25,28)/b8-2-/t17-,18+/m0/s1
InChIKeyIUETXEMQWPMFQC-MYKMYRABSA-N
MW402.50 g/mol
LogP1.01
Rot. Bonds6

About (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione

(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione (PubChem CID 140510844) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione.

Molecular Properties

Compound Name(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione
PubChem CID140510844
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione
SMILESNCCCC[C@@H]1NC(=O)OC/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C21H30N4O4/c22-12-6-5-11-17-20(27)24-18(15-16-9-3-1-4-10-16)19(26)23-13-7-2-8-14-29-21(28)25-17/h1-4,8-10,17-18H,5-7,11-15,22H2,(H,23,26)(H,24,27)(H,25,28)/b8-2-/t17-,18+/m0/s1
InChIKeyIUETXEMQWPMFQC-MYKMYRABSA-N
XLogP1.01
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide
CID 58756898
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one
CID 143973046
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
2-[(2R,5S,8S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-15-methylidene-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 143944789
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
CID 23652653
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-5,8,14,17,29-pentakis(4-aminobutyl)-20-benzyl-11,23,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
CID 23652500
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 162649332
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573

Frequently Asked Questions

What is the IUPAC name of (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione?
The IUPAC name of (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione (CID 140510844) is (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione.
What is the SMILES notation for (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione?
The canonical SMILES for (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione is NCCCC[C@@H]1NC(=O)OC/C=C\CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione?
The InChIKey is IUETXEMQWPMFQC-MYKMYRABSA-N. The full InChI is InChI=1S/C21H30N4O4/c22-12-6-5-11-17-20(27)24-18(15-16-9-3-1-4-10-16)19(26)23-13-7-2-8-14-29-21(28)25-17/h1-4,8-10,17-18H,5-7,11-15,22H2,(H,23,26)(H,24,27)(H,25,28)/b8-2-/t17-,18+/m0/s1.
What are the key properties of (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione?
(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione has a molecular weight of 402.50 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione is sourced from PubChem (CID 140510844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).