tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H38F2N4O6S — CID 178182294

About tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 178182294) has the molecular formula C32H38F2N4O6S and a molecular weight of 644.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 178182294
• Molecular Formula: C32H38F2N4O6S
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.25
• IUPAC Name: tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
• InChI: InChI=1S/C32H38F2N4O6S/c1-19(2)29(37-31(40)44-32(3,4)5)30(39)38-45(6,41)18-20-12-22-15-23(13-20)42-10-7-11-43-27-14-21(33)8-9-24(27)25-16-28(36-22)35-17-26(25)34/h8-9,12-17,19,29H,7,10-11,18H2,1-6H3,(H,35,36)(H,37,40)/t29-,45?/m0/s1
• InChIKey: LCWVTHJTZUOGDJ-ZZPWXHLQSA-N
• XLogP: 6.61
• TPSA: 128.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 178182294) is tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(C)(=O)Cc1cc2cc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LCWVTHJTZUOGDJ-ZZPWXHLQSA-N. The full InChI is InChI=1S/C32H38F2N4O6S/c1-19(2)29(37-31(40)44-32(3,4)5)30(39)38-45(6,41)18-20-12-22-15-23(13-20)42-10-7-11-43-27-14-21(33)8-9-24(27)25-16-28(36-22)35-17-26(25)34/h8-9,12-17,19,29H,7,10-11,18H2,1-6H3,(H,35,36)(H,37,40)/t29-,45?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 644.74 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(5,22-difluoro-8,12-dioxa-18,20-diazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 178182294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).