tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C38H61N7O12 — CID 77479804

About tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 77479804) has the molecular formula C38H61N7O12 and a molecular weight of 807.94 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 77479804
• Molecular Formula: C38H61N7O12
• Molecular Weight: 807.94 g/mol
• Exact Mass: 807.44
• IUPAC Name: tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)CNC(=O)C1COCC=CCOCC(NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N1
• InChI: InChI=1S/C38H61N7O12/c1-22(2)29-34(50)41-24(31(47)39-19-28(46)54-8)20-55-17-9-10-18-56-21-25(32(48)42-30(23(3)4)35(51)43-29)40-33(49)26-13-11-15-44(26)36(52)27-14-12-16-45(27)37(53)57-38(5,6)7/h9-10,22-27,29-30H,11-21H2,1-8H3,(H,39,47)(H,40,49)(H,41,50)(H,42,48)(H,43,51)
• InChIKey: IWOBEUCGDQAEOX-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 240.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.94
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 77479804) is tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COC(=O)CNC(=O)C1COCC=CCOCC(NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N1.

What is the InChIKey of tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is IWOBEUCGDQAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N7O12/c1-22(2)29-34(50)41-24(31(47)39-19-28(46)54-8)20-55-17-9-10-18-56-21-25(32(48)42-30(23(3)4)35(51)43-29)40-33(49)26-13-11-15-44(26)36(52)27-14-12-16-45(27)37(53)57-38(5,6)7/h9-10,22-27,29-30H,11-21H2,1-8H3,(H,39,47)(H,40,49)(H,41,50)(H,42,48)(H,43,51).

What are the key properties of tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 807.94 g/mol, XLogP of -0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 77479804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).