tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C28H33F2N5O4S — CID 155263646

About tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 155263646) has the molecular formula C28H33F2N5O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 155263646
• Molecular Formula: C28H33F2N5O4S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.22
• IUPAC Name: tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCCCNc1cc(ccc1F)-c1nc(ncc1F)N2
• InChI: InChI=1S/C28H33F2N5O4S/c1-28(2,3)39-27(36)35-40(4,37)17-18-12-20-15-21(13-18)38-11-7-5-6-10-31-24-14-19(8-9-22(24)29)25-23(30)16-32-26(33-20)34-25/h8-9,12-16,31H,5-7,10-11,17H2,1-4H3,(H,32,33,34)
• InChIKey: QJSHTDCTTNZZBA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 155263646) is tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCCCNc1cc(ccc1F)-c1nc(ncc1F)N2.

What is the InChIKey of tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is QJSHTDCTTNZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O4S/c1-28(2,3)39-27(36)35-40(4,37)17-18-12-20-15-21(13-18)38-11-7-5-6-10-31-24-14-19(8-9-22(24)29)25-23(30)16-32-26(33-20)34-25/h8-9,12-16,31H,5-7,10-11,17H2,1-4H3,(H,32,33,34).

What are the key properties of tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 573.67 g/mol, XLogP of 6.67, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3,21-difluoro-13-oxa-5,7,19,26-tetrazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 155263646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).