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

C26H31F2N5O6 — CID 162695316

IUPAC(3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-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]3CCCNC3=O)C(O)C(N)=O)CC4(F)F)cc12
InChIInChI=1S/C26H31F2N5O6/c1-39-19-6-2-5-15-14(19)9-17(31-15)24(38)33-12-25(11-26(25,27)28)10-18(33)23(37)32-16(20(34)21(29)35)8-13-4-3-7-30-22(13)36/h2,5-6,9,13,16,18,20,31,34H,3-4,7-8,10-12H2,1H3,(H2,29,35)(H,30,36)(H,32,37)/t13-,16-,18-,20?,25-/m0/s1
InChIKeySZDGGFWVBMAUNG-UCPJHNLTSA-N
MW547.56 g/mol
LogP0.66
Rot. Bonds8

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

(3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695316) has the molecular formula C26H31F2N5O6 and a molecular weight of 547.56 g/mol. Its IUPAC name is (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695316
Molecular FormulaC26H31F2N5O6
Molecular Weight547.56 g/mol
Exact Mass547.22
IUPAC Name(3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-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]3CCCNC3=O)C(O)C(N)=O)CC4(F)F)cc12
InChIInChI=1S/C26H31F2N5O6/c1-39-19-6-2-5-15-14(19)9-17(31-15)24(38)33-12-25(11-26(25,27)28)10-18(33)23(37)32-16(20(34)21(29)35)8-13-4-3-7-30-22(13)36/h2,5-6,9,13,16,18,20,31,34H,3-4,7-8,10-12H2,1H3,(H2,29,35)(H,30,36)(H,32,37)/t13-,16-,18-,20?,25-/m0/s1
InChIKeySZDGGFWVBMAUNG-UCPJHNLTSA-N
XLogP0.66
TPSA166.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-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)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695316) is (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-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]3CCCNC3=O)C(O)C(N)=O)CC4(F)F)cc12.
What is the InChIKey of (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is SZDGGFWVBMAUNG-UCPJHNLTSA-N. The full InChI is InChI=1S/C26H31F2N5O6/c1-39-19-6-2-5-15-14(19)9-17(31-15)24(38)33-12-25(11-26(25,27)28)10-18(33)23(37)32-16(20(34)21(29)35)8-13-4-3-7-30-22(13)36/h2,5-6,9,13,16,18,20,31,34H,3-4,7-8,10-12H2,1H3,(H2,29,35)(H,30,36)(H,32,37)/t13-,16-,18-,20?,25-/m0/s1.
What are the key properties of (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
(3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 0.66, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-[(2S)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).