methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate

C43H51N7O6 — CID 58462639

About methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate

methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate (PubChem CID 58462639) has the molecular formula C43H51N7O6 and a molecular weight of 761.92 g/mol. Its IUPAC name is methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate
• PubChem CID: 58462639
• Molecular Formula: C43H51N7O6
• Molecular Weight: 761.92 g/mol
• Exact Mass: 761.39
• IUPAC Name: methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate
• SMILES: COC(=O)N[C@H]1COCCCCOc2cc(C#Cc3cc4c5nc([nH]c5c3)[C@@H]3CCCN3C(=O)[C@@H](C)CCCCC4)ccc2-c2cnc([nH]2)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C43H51N7O6/c1-27-10-4-3-5-11-30-22-29(23-32-38(30)48-40(45-32)36-13-9-18-49(36)41(27)51)15-14-28-16-17-31-33-25-44-39(46-33)35-12-8-19-50(35)42(52)34(47-43(53)54-2)26-55-20-6-7-21-56-37(31)24-28/h16-17,22-25,27,34-36H,3-13,18-21,26H2,1-2H3,(H,44,46)(H,45,48)(H,47,53)/t27-,34-,35-,36-/m0/s1
• InChIKey: RTNXHSYWCWVJGT-HGRBSAOYSA-N
• XLogP: 6.35
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate?

The IUPAC name of methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate (CID 58462639) is methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate?

The canonical SMILES for methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate is COC(=O)N[C@H]1COCCCCOc2cc(C#Cc3cc4c5nc([nH]c5c3)[C@@H]3CCCN3C(=O)[C@@H](C)CCCCC4)ccc2-c2cnc([nH]2)[C@@H]2CCCN2C1=O.

What is the InChIKey of methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate?

The InChIKey is RTNXHSYWCWVJGT-HGRBSAOYSA-N. The full InChI is InChI=1S/C43H51N7O6/c1-27-10-4-3-5-11-30-22-29(23-32-38(30)48-40(45-32)36-13-9-18-49(36)41(27)51)15-14-28-16-17-31-33-25-44-39(46-33)35-12-8-19-50(35)42(52)34(47-43(53)54-2)26-55-20-6-7-21-56-37(31)24-28/h16-17,22-25,27,34-36H,3-13,18-21,26H2,1-2H3,(H,44,46)(H,45,48)(H,47,53)/t27-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate?

methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate has a molecular weight of 761.92 g/mol, XLogP of 6.35, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,8S)-18-[2-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate is sourced from PubChem (CID 58462639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).