tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate

C38H44FN5O6 — CID 71096213

About tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 71096213) has the molecular formula C38H44FN5O6 and a molecular weight of 685.80 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 71096213
• Molecular Formula: C38H44FN5O6
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.33
• IUPAC Name: tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)cn3c2c1Oc1cc2c(cc1-3)C1=C(C=CCC1)CO2
• InChI: InChI=1S/C38H44FN5O6/c1-38(2,3)50-37(47)41-23-12-15-43(19-23)36(46)27-20-44-29-17-25-24-11-7-6-10-22(24)21-48-30(25)18-31(29)49-35-32(40-13-8-9-14-42(4)5)28(39)16-26(33(35)44)34(27)45/h6,10,16-18,20,23,40H,7-9,11-15,19,21H2,1-5H3,(H,41,47)/t23-/m0/s1
• InChIKey: GRGBQSMWXCQXIJ-QHCPKHFHSA-N
• XLogP: 6.22
• TPSA: 114.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate (CID 71096213) is tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate is CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)cn3c2c1Oc1cc2c(cc1-3)C1=C(C=CCC1)CO2.

What is the InChIKey of tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is GRGBQSMWXCQXIJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H44FN5O6/c1-38(2,3)50-37(47)41-23-12-15-43(19-23)36(46)27-20-44-29-17-25-24-11-7-6-10-22(24)21-48-30(25)18-31(29)49-35-32(40-13-8-9-14-42(4)5)28(39)16-26(33(35)44)34(27)45/h6,10,16-18,20,23,40H,7-9,11-15,19,21H2,1-5H3,(H,41,47)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 685.80 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71096213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).