tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate

C42H42FN5O9 — CID 58745091

About tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58745091) has the molecular formula C42H42FN5O9 and a molecular weight of 779.82 g/mol. Its IUPAC name is tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58745091
• Molecular Formula: C42H42FN5O9
• Molecular Weight: 779.82 g/mol
• Exact Mass: 779.30
• IUPAC Name: tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc(c2=O)c43)C1
• InChI: InChI=1S/C42H42FN5O9/c1-41(2,3)56-39(53)44-21-11-13-46(18-21)33-29(43)15-27-32-37(33)55-31-17-26-25(34(49)23-9-7-8-10-24(23)35(26)50)16-30(31)48(32)20-28(36(27)51)38(52)47-14-12-22(19-47)45-40(54)57-42(4,5)6/h7-10,15-17,20-22H,11-14,18-19H2,1-6H3,(H,44,53)(H,45,54)
• InChIKey: JDHSGYPNCVQAKH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 168.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.82
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate (CID 58745091) is tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc4c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc(c2=O)c43)C1.

What is the InChIKey of tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is JDHSGYPNCVQAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN5O9/c1-41(2,3)56-39(53)44-21-11-13-46(18-21)33-29(43)15-27-32-37(33)55-31-17-26-25(34(49)23-9-7-8-10-24(23)35(26)50)16-30(31)48(32)20-28(36(27)51)38(52)47-14-12-22(19-47)45-40(54)57-42(4,5)6/h7-10,15-17,20-22H,11-14,18-19H2,1-6H3,(H,44,53)(H,45,54).

What are the key properties of tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 779.82 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[19-fluoro-23-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58745091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).