(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C25H28F2N4O6 — CID 162695892

IUPAC(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)CC4(F)F)cc12
InChIInChI=1S/C25H28F2N4O6/c1-37-20-4-2-3-15-14(20)8-17(29-15)23(36)31-12-24(11-25(24,26)27)9-18(31)22(35)30-16(19(33)10-32)7-13-5-6-28-21(13)34/h2-4,8,13,16,18,29,32H,5-7,9-12H2,1H3,(H,28,34)(H,30,35)/t13-,16-,18-,24-/m0/s1
InChIKeyPZRSGVDFJSVCLZ-PTXXYVGWSA-N
MW518.52 g/mol
LogP0.99
Rot. Bonds8

About (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695892) has the molecular formula C25H28F2N4O6 and a molecular weight of 518.52 g/mol. Its IUPAC name is (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695892
Molecular FormulaC25H28F2N4O6
Molecular Weight518.52 g/mol
Exact Mass518.20
IUPAC Name(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)CC4(F)F)cc12
InChIInChI=1S/C25H28F2N4O6/c1-37-20-4-2-3-15-14(20)8-17(29-15)23(36)31-12-24(11-25(24,26)27)9-18(31)22(35)30-16(19(33)10-32)7-13-5-6-28-21(13)34/h2-4,8,13,16,18,29,32H,5-7,9-12H2,1H3,(H,28,34)(H,30,35)/t13-,16-,18-,24-/m0/s1
InChIKeyPZRSGVDFJSVCLZ-PTXXYVGWSA-N
XLogP0.99
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695892) is (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)CC4(F)F)cc12.
What is the InChIKey of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is PZRSGVDFJSVCLZ-PTXXYVGWSA-N. The full InChI is InChI=1S/C25H28F2N4O6/c1-37-20-4-2-3-15-14(20)8-17(29-15)23(36)31-12-24(11-25(24,26)27)9-18(31)22(35)30-16(19(33)10-32)7-13-5-6-28-21(13)34/h2-4,8,13,16,18,29,32H,5-7,9-12H2,1H3,(H,28,34)(H,30,35)/t13-,16-,18-,24-/m0/s1.
What are the key properties of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).