tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H39F2N5O6S — CID 175882357

About tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 175882357) has the molecular formula C32H39F2N5O6S and a molecular weight of 659.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 175882357
• Molecular Formula: C32H39F2N5O6S
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-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)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
• InChI: InChI=1S/C32H39F2N5O6S/c1-19(2)27(38-31(41)45-32(3,4)5)29(40)39-46(6,42)18-20-13-22-16-23(14-20)43-11-7-8-12-44-26-15-21(33)9-10-24(26)28-25(34)17-35-30(36-22)37-28/h9-10,13-17,19,27H,7-8,11-12,18H2,1-6H3,(H,38,41)(H,35,36,37)/t27-,46+/m0/s1
• InChIKey: QYNMTSLHFQPWOA-GCBNLAPDSA-N
• XLogP: 6.39
• TPSA: 141.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 175882357) is tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-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-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-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)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QYNMTSLHFQPWOA-GCBNLAPDSA-N. The full InChI is InChI=1S/C32H39F2N5O6S/c1-19(2)27(38-31(41)45-32(3,4)5)29(40)39-46(6,42)18-20-13-22-16-23(14-20)43-11-7-8-12-44-26-15-21(33)9-10-24(26)28-25(34)17-35-30(36-22)37-28/h9-10,13-17,19,27H,7-8,11-12,18H2,1-6H3,(H,38,41)(H,35,36,37)/t27-,46+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 659.76 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 175882357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).