tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate

C40H40FN5O7 — CID 58745052

About tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 58745052) has the molecular formula C40H40FN5O7 and a molecular weight of 721.79 g/mol. Its IUPAC name is tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58745052
• Molecular Formula: C40H40FN5O7
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.29
• IUPAC Name: tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CCC(NC(=O)OC(C)(C)C)C3)cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc1c23
• InChI: InChI=1S/C40H40FN5O7/c1-40(2,3)53-39(51)43-21-12-15-45(19-21)38(50)28-20-46-30-17-25-26(35(48)24-10-6-5-9-23(24)34(25)47)18-31(30)52-37-32(29(41)16-27(33(37)46)36(28)49)42-13-11-22-8-7-14-44(22)4/h5-6,9-10,16-18,20-22,42H,7-8,11-15,19H2,1-4H3,(H,43,51)
• InChIKey: OFLBFZHCUUYMBB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 142.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate (CID 58745052) is tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate is CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CCC(NC(=O)OC(C)(C)C)C3)cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc1c23.

What is the InChIKey of tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is OFLBFZHCUUYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN5O7/c1-40(2,3)53-39(51)43-21-12-15-45(19-21)38(50)28-20-46-30-17-25-26(35(48)24-10-6-5-9-23(24)34(25)47)18-31(30)52-37-32(29(41)16-27(33(37)46)36(28)49)42-13-11-22-8-7-14-44(22)4/h5-6,9-10,16-18,20-22,42H,7-8,11-15,19H2,1-4H3,(H,43,51).

What are the key properties of tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 721.79 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58745052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).