tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate

C40H45FN6O6 — CID 71096027

About tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate (PubChem CID 71096027) has the molecular formula C40H45FN6O6 and a molecular weight of 724.83 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 71096027
• Molecular Formula: C40H45FN6O6
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.34
• IUPAC Name: tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate
• SMILES: CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CC[C@H](NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2cc4c(cc2-3)-c2ccccc2CO4)CC1
• InChI: InChI=1S/C40H45FN6O6/c1-40(2,3)53-39(50)43-25-10-13-46(21-25)35-30(41)18-28-34-37(35)52-33-20-32-27(26-9-6-5-8-24(26)23-51-32)19-31(33)47(34)22-29(36(28)48)38(49)42-11-7-12-45-16-14-44(4)15-17-45/h5-6,8-9,18-20,22,25H,7,10-17,21,23H2,1-4H3,(H,42,49)(H,43,50)/t25-/m0/s1
• InChIKey: IDKGYYRTHBEXKT-VWLOTQADSA-N
• XLogP: 5.27
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate (CID 71096027) is tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate is CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CC[C@H](NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2cc4c(cc2-3)-c2ccccc2CO4)CC1.

What is the InChIKey of tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is IDKGYYRTHBEXKT-VWLOTQADSA-N. The full InChI is InChI=1S/C40H45FN6O6/c1-40(2,3)53-39(50)43-25-10-13-46(21-25)35-30(41)18-28-34-37(35)52-33-20-32-27(26-9-6-5-8-24(26)23-51-32)19-31(33)47(34)22-29(36(28)48)38(49)42-11-7-12-45-16-14-44(4)15-17-45/h5-6,8-9,18-20,22,25H,7,10-17,21,23H2,1-4H3,(H,42,49)(H,43,50)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 724.83 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaen-18-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71096027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).