2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C47H62N8O12S — CID 167608600

About 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 167608600) has the molecular formula C47H62N8O12S and a molecular weight of 963.12 g/mol. Its IUPAC name is 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 167608600
• Molecular Formula: C47H62N8O12S
• Molecular Weight: 963.12 g/mol
• Exact Mass: 962.42
• IUPAC Name: 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• SMILES: CNC(=O)OC(CCCCCn1nnc2c1-c1ccccc1N(C(=O)CCNC(=O)C(CCCCNC(=O)OCCOC)NC(=O)OCCOC)Cc1ccccc1-2)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C47H62N8O12S/c1-48-45(58)67-35(33-68(61,62)36-18-7-4-8-19-36)17-6-5-15-27-55-43-38-21-11-12-23-40(38)54(32-34-16-9-10-20-37(34)42(43)52-53-55)41(56)24-26-49-44(57)39(51-47(60)66-31-29-64-3)22-13-14-25-50-46(59)65-30-28-63-2/h4,7-12,16,18-21,23,35,39H,5-6,13-15,17,22,24-33H2,1-3H3,(H,48,58)(H,49,57)(H,50,59)(H,51,60)
• InChIKey: LBBWBMKOSMMRMI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 247.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.12
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 167608600) is 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CNC(=O)OC(CCCCCn1nnc2c1-c1ccccc1N(C(=O)CCNC(=O)C(CCCCNC(=O)OCCOC)NC(=O)OCCOC)Cc1ccccc1-2)CS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The InChIKey is LBBWBMKOSMMRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N8O12S/c1-48-45(58)67-35(33-68(61,62)36-18-7-4-8-19-36)17-6-5-15-27-55-43-38-21-11-12-23-40(38)54(32-34-16-9-10-20-37(34)42(43)52-53-55)41(56)24-26-49-44(57)39(51-47(60)66-31-29-64-3)22-13-14-25-50-46(59)65-30-28-63-2/h4,7-12,16,18-21,23,35,39H,5-6,13-15,17,22,24-33H2,1-3H3,(H,48,58)(H,49,57)(H,50,59)(H,51,60).

What are the key properties of 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 963.12 g/mol, XLogP of 5.01, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[1-[[3-[5-[7-(benzenesulfonyl)-6-(methylcarbamoyloxy)heptyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 167608600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).