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

C17H21N5O6 — CID 73356387

IUPAC[(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCNC(=O)N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@@H]21
InChIInChI=1S/C17H21N5O6/c1-6-10(18)13(24)9-7(5-28-15(19)25)17(27-3)14-8(22(14)16(26)20-2)4-21(17)11(9)12(6)23/h7-8,14H,4-5,18H2,1-3H3,(H2,19,25)(H,20,26)/t7-,8+,14-,17-,22?/m1/s1
InChIKeyNYGMKVWEVKNEKQ-FTBDQATQSA-N
MW391.38 g/mol
LogP-1.60
Rot. Bonds3

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

[(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (PubChem CID 73356387) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-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,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
PubChem CID73356387
Molecular FormulaC17H21N5O6
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name[(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCNC(=O)N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@@H]21
InChIInChI=1S/C17H21N5O6/c1-6-10(18)13(24)9-7(5-28-15(19)25)17(27-3)14-8(22(14)16(26)20-2)4-21(17)11(9)12(6)23/h7-8,14H,4-5,18H2,1-3H3,(H2,19,25)(H,20,26)/t7-,8+,14-,17-,22?/m1/s1
InChIKeyNYGMKVWEVKNEKQ-FTBDQATQSA-N
XLogP-1.60
TPSA157.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-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,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (CID 73356387) is [(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-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,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-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,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is CNC(=O)N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@@H]21.
What is the InChIKey of [(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-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 NYGMKVWEVKNEKQ-FTBDQATQSA-N. The full InChI is InChI=1S/C17H21N5O6/c1-6-10(18)13(24)9-7(5-28-15(19)25)17(27-3)14-8(22(14)16(26)20-2)4-21(17)11(9)12(6)23/h7-8,14H,4-5,18H2,1-3H3,(H2,19,25)(H,20,26)/t7-,8+,14-,17-,22?/m1/s1.
What are the key properties of [(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
[(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-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 391.38 g/mol, XLogP of -1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R,7R,8S)-11-amino-7-methoxy-12-methyl-5-(methylcarbamoyl)-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 73356387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).