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

C33H41N9O10 — CID 58927130

IUPAC[(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCN(C)CNC4=C(C)C(=O)C5=C(C4=O)[C@@H](COC(N)=O)[C@@]4(OC)C6N[C@H]6CN54)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C33H41N9O10/c1-12-20(26(45)18-14(8-51-30(34)47)32(49-4)28-16(38-28)6-41(32)22(18)24(12)43)36-10-40(3)11-37-21-13(2)25(44)23-19(27(21)46)15(9-52-31(35)48)33(50-5)29-17(39-29)7-42(23)33/h14-17,28-29,36-39H,6-11H2,1-5H3,(H2,34,47)(H2,35,48)/t14-,15-,16+,17+,28+,29?,32-,33-/m1/s1
InChIKeyDFPVYDGIQPLFNH-VGROTMBQSA-N
MW723.74 g/mol
LogP-3.18
Rot. Bonds12

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

[(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (PubChem CID 58927130) has the molecular formula C33H41N9O10 and a molecular weight of 723.74 g/mol. Its IUPAC name is [(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-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,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
PubChem CID58927130
Molecular FormulaC33H41N9O10
Molecular Weight723.74 g/mol
Exact Mass723.30
IUPAC Name[(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCN(C)CNC4=C(C)C(=O)C5=C(C4=O)[C@@H](COC(N)=O)[C@@]4(OC)C6N[C@H]6CN54)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C33H41N9O10/c1-12-20(26(45)18-14(8-51-30(34)47)32(49-4)28-16(38-28)6-41(32)22(18)24(12)43)36-10-40(3)11-37-21-13(2)25(44)23-19(27(21)46)15(9-52-31(35)48)33(50-5)29-17(39-29)7-42(23)33/h14-17,28-29,36-39H,6-11H2,1-5H3,(H2,34,47)(H2,35,48)/t14-,15-,16+,17+,28+,29?,32-,33-/m1/s1
InChIKeyDFPVYDGIQPLFNH-VGROTMBQSA-N
XLogP-3.18
TPSA269.04 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 5-3.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-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,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (CID 58927130) is [(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-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,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-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,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCN(C)CNC4=C(C)C(=O)C5=C(C4=O)[C@@H](COC(N)=O)[C@@]4(OC)C6N[C@H]6CN54)C3=O)N1C[C@@H]1N[C@@H]12.
What is the InChIKey of [(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-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 DFPVYDGIQPLFNH-VGROTMBQSA-N. The full InChI is InChI=1S/C33H41N9O10/c1-12-20(26(45)18-14(8-51-30(34)47)32(49-4)28-16(38-28)6-41(32)22(18)24(12)43)36-10-40(3)11-37-21-13(2)25(44)23-19(27(21)46)15(9-52-31(35)48)33(50-5)29-17(39-29)7-42(23)33/h14-17,28-29,36-39H,6-11H2,1-5H3,(H2,34,47)(H2,35,48)/t14-,15-,16+,17+,28+,29?,32-,33-/m1/s1.
What are the key properties of [(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
[(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-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 723.74 g/mol, XLogP of -3.18, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,8S)-11-[[[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]methyl-methylamino]methylamino]-7-methoxy-12-methyl-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 58927130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).