[(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

C33H54N4O5 — CID 10326023

IUPAC[(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCCCCCCCCCCCCCCCCCCCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O
InChIInChI=1S/C33H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(34)30(39)26-24(22-42-32(35)40)33(41-2)31-25(36-31)21-37(33)28(26)29(23)38/h24-25,31,36H,3-22,34H2,1-2H3,(H2,35,40)/t24-,25+,31+,33-/m1/s1
InChIKeyCBNKGYKLKZSNIL-USAQXFLHSA-N
MW586.82 g/mol
LogP5.37
Rot. Bonds21

About [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

[(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (PubChem CID 10326023) has the molecular formula C33H54N4O5 and a molecular weight of 586.82 g/mol. Its IUPAC name is [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.

Molecular Properties

Compound Name[(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
PubChem CID10326023
Molecular FormulaC33H54N4O5
Molecular Weight586.82 g/mol
Exact Mass586.41
IUPAC Name[(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCCCCCCCCCCCCCCCCCCCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O
InChIInChI=1S/C33H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(34)30(39)26-24(22-42-32(35)40)33(41-2)31-25(36-31)21-37(33)28(26)29(23)38/h24-25,31,36H,3-22,34H2,1-2H3,(H2,35,40)/t24-,25+,31+,33-/m1/s1
InChIKeyCBNKGYKLKZSNIL-USAQXFLHSA-N
XLogP5.37
TPSA146.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The IUPAC name of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (CID 10326023) is [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.
What is the SMILES notation for [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The canonical SMILES for [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is CCCCCCCCCCCCCCCCCCCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O.
What is the InChIKey of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The InChIKey is CBNKGYKLKZSNIL-USAQXFLHSA-N. The full InChI is InChI=1S/C33H54N4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(34)30(39)26-24(22-42-32(35)40)33(41-2)31-25(36-31)21-37(33)28(26)29(23)38/h24-25,31,36H,3-22,34H2,1-2H3,(H2,35,40)/t24-,25+,31+,33-/m1/s1.
What are the key properties of [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate has a molecular weight of 586.82 g/mol, XLogP of 5.37, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,7R,8S)-11-amino-7-methoxy-12-nonadecyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is sourced from PubChem (CID 10326023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).