3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C32H36Cl2N16O4 — CID 58447608

IUPAC3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccc(C(=O)N5CCC6(CC5)CN=C(NC(=O)c5nc(Cl)c(N)nc5N)N6)cc4)CC3)N2)nc1Cl
InChIInChI=1S/C32H36Cl2N16O4/c33-19-23(37)43-21(35)17(41-19)25(51)45-29-39-13-31(47-29)5-9-49(10-6-31)27(53)15-1-2-16(4-3-15)28(54)50-11-7-32(8-12-50)14-40-30(48-32)46-26(52)18-22(36)44-24(38)20(34)42-18/h1-4H,5-14H2,(H4,35,37,43)(H4,36,38,44)(H2,39,45,47,51)(H2,40,46,48,52)
InChIKeyZUYRIXOLSKVHCI-UHFFFAOYSA-N
MW779.65 g/mol
LogP-0.37
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447608) has the molecular formula C32H36Cl2N16O4 and a molecular weight of 779.65 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447608
Molecular FormulaC32H36Cl2N16O4
Molecular Weight779.65 g/mol
Exact Mass778.25
IUPAC Name3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccc(C(=O)N5CCC6(CC5)CN=C(NC(=O)c5nc(Cl)c(N)nc5N)N6)cc4)CC3)N2)nc1Cl
InChIInChI=1S/C32H36Cl2N16O4/c33-19-23(37)43-21(35)17(41-19)25(51)45-29-39-13-31(47-29)5-9-49(10-6-31)27(53)15-1-2-16(4-3-15)28(54)50-11-7-32(8-12-50)14-40-30(48-32)46-26(52)18-22(36)44-24(38)20(34)42-18/h1-4H,5-14H2,(H4,35,37,43)(H4,36,38,44)(H2,39,45,47,51)(H2,40,46,48,52)
InChIKeyZUYRIXOLSKVHCI-UHFFFAOYSA-N
XLogP-0.37
TPSA303.24 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.65
LogP ≤ 5-0.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447608) is 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccc(C(=O)N5CCC6(CC5)CN=C(NC(=O)c5nc(Cl)c(N)nc5N)N6)cc4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is ZUYRIXOLSKVHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N16O4/c33-19-23(37)43-21(35)17(41-19)25(51)45-29-39-13-31(47-29)5-9-49(10-6-31)27(53)15-1-2-16(4-3-15)28(54)50-11-7-32(8-12-50)14-40-30(48-32)46-26(52)18-22(36)44-24(38)20(34)42-18/h1-4H,5-14H2,(H4,35,37,43)(H4,36,38,44)(H2,39,45,47,51)(H2,40,46,48,52).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 779.65 g/mol, XLogP of -0.37, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).