[(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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

C38H50N8O10S2 — CID 101179802

About [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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 101179802) has the molecular formula C38H50N8O10S2 and a molecular weight of 843.00 g/mol. Its IUPAC name is [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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: 101179802
• Molecular Formula: C38H50N8O10S2
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.31
• IUPAC Name: [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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
• SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC(C)(C)SSC(C)(C)CNC4=C(C)C(=O)C5=C(C4=O)[C@@H](COC(N)=O)[C@@]4(OC)[C@H]6N[C@H]6CN54)C3=O)N1C[C@@H]1N[C@@H]12
• InChI: InChI=1S/C38H50N8O10S2/c1-15-23(29(49)21-17(11-55-33(39)51)37(53-7)31-19(43-31)9-45(37)25(21)27(15)47)41-13-35(3,4)57-58-36(5,6)14-42-24-16(2)28(48)26-22(30(24)50)18(12-56-34(40)52)38(54-8)32-20(44-32)10-46(26)38/h17-20,31-32,41-44H,9-14H2,1-8H3,(H2,39,51)(H2,40,52)/t17-,18-,19+,20+,31+,32+,37-,38-/m1/s1
• InChIKey: ZAMUOLYOMMDMOH-MOIXZTQHSA-N
• XLogP: -0.09
• TPSA: 265.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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 101179802) is [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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(NCC(C)(C)SSC(C)(C)CNC4=C(C)C(=O)C5=C(C4=O)[C@@H](COC(N)=O)[C@@]4(OC)[C@H]6N[C@H]6CN54)C3=O)N1C[C@@H]1N[C@@H]12.

What is the InChIKey of [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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 ZAMUOLYOMMDMOH-MOIXZTQHSA-N. The full InChI is InChI=1S/C38H50N8O10S2/c1-15-23(29(49)21-17(11-55-33(39)51)37(53-7)31-19(43-31)9-45(37)25(21)27(15)47)41-13-35(3,4)57-58-36(5,6)14-42-24-16(2)28(48)26-22(30(24)50)18(12-56-34(40)52)38(54-8)32-20(44-32)10-46(26)38/h17-20,31-32,41-44H,9-14H2,1-8H3,(H2,39,51)(H2,40,52)/t17-,18-,19+,20+,31+,32+,37-,38-/m1/s1.

What are the key properties of [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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 843.00 g/mol, XLogP of -0.09, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,6S,7R,8S)-11-[[2-[[1-[[(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]-2-methylpropan-2-yl]disulfanyl]-2-methylpropyl]amino]-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 101179802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).