(8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C33H30F2N6O5S — CID 169198099

About (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198099) has the molecular formula C33H30F2N6O5S and a molecular weight of 660.70 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 169198099
• Molecular Formula: C33H30F2N6O5S
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.20
• IUPAC Name: (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2)c1cc(-c2cnc(N)nc2)cs1
• InChI: InChI=1S/C33H30F2N6O5S/c1-18(27-11-20(16-47-27)21-13-38-31(36)39-14-21)40-30(44)26-12-32(45-8-9-46-32)17-41(26)28(42)15-37-29(43)19-6-7-25-23(10-19)22-4-2-3-5-24(22)33(25,34)35/h2-7,10-11,13-14,16,18,26H,8-9,12,15,17H2,1H3,(H,37,43)(H,40,44)(H2,36,38,39)/t18-,26+/m1/s1
• InChIKey: QDUTYHYRXYEWMI-DWXRJYCRSA-N
• XLogP: 3.86
• TPSA: 148.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198099) is (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is C[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc3c(c1)-c1ccccc1C3(F)F)OCCO2)c1cc(-c2cnc(N)nc2)cs1.

What is the InChIKey of (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is QDUTYHYRXYEWMI-DWXRJYCRSA-N. The full InChI is InChI=1S/C33H30F2N6O5S/c1-18(27-11-20(16-47-27)21-13-38-31(36)39-14-21)40-30(44)26-12-32(45-8-9-46-32)17-41(26)28(42)15-37-29(43)19-6-7-25-23(10-19)22-4-2-3-5-24(22)33(25,34)35/h2-7,10-11,13-14,16,18,26H,8-9,12,15,17H2,1H3,(H,37,43)(H,40,44)(H2,36,38,39)/t18-,26+/m1/s1.

What are the key properties of (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 660.70 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(1R)-1-[4-(2-aminopyrimidin-5-yl)thiophen-2-yl]ethyl]-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).