(3S,6S)-N-[4-(benzylamino)-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

C33H37F2N5O6 — CID 162695423

IUPAC(3S,6S)-N-[4-(benzylamino)-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)NC(C[C@@H]3CCCNC3=O)C(O)C(=O)NCc3ccccc3)CC4(F)F)cc12
InChIInChI=1S/C33H37F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,27,38,41H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)/t20-,23?,25-,27?,32-/m0/s1
InChIKeyUDVLJAHRSYSIMB-DJIXTXAISA-N
MW637.68 g/mol
LogP2.49
Rot. Bonds10

About (3S,6S)-N-[4-(benzylamino)-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-[4-(benzylamino)-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 162695423) has the molecular formula C33H37F2N5O6 and a molecular weight of 637.68 g/mol. Its IUPAC name is (3S,6S)-N-[4-(benzylamino)-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-[4-(benzylamino)-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 CID162695423
Molecular FormulaC33H37F2N5O6
Molecular Weight637.68 g/mol
Exact Mass637.27
IUPAC Name(3S,6S)-N-[4-(benzylamino)-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)NC(C[C@@H]3CCCNC3=O)C(O)C(=O)NCc3ccccc3)CC4(F)F)cc12
InChIInChI=1S/C33H37F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,27,38,41H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)/t20-,23?,25-,27?,32-/m0/s1
InChIKeyUDVLJAHRSYSIMB-DJIXTXAISA-N
XLogP2.49
TPSA152.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.68
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-N-[4-(benzylamino)-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-[4-(benzylamino)-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-[4-(benzylamino)-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 162695423) is (3S,6S)-N-[4-(benzylamino)-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-[4-(benzylamino)-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-[4-(benzylamino)-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)NC(C[C@@H]3CCCNC3=O)C(O)C(=O)NCc3ccccc3)CC4(F)F)cc12.
What is the InChIKey of (3S,6S)-N-[4-(benzylamino)-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 UDVLJAHRSYSIMB-DJIXTXAISA-N. The full InChI is InChI=1S/C33H37F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,27,38,41H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)/t20-,23?,25-,27?,32-/m0/s1.
What are the key properties of (3S,6S)-N-[4-(benzylamino)-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-[4-(benzylamino)-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 637.68 g/mol, XLogP of 2.49, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-[4-(benzylamino)-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 162695423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).