N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide

C29H36N12O3 — CID 11215560

IUPACN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)C(=O)c4c[nH]c5ccccc45)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H36N12O3/c30-15-7-16(31)12-40(11-15)28-37-27(38-29(39-28)41-13-17(32)8-18(33)14-41)35-19-5-6-23(24(42)9-19)36-26(44)25(43)21-10-34-22-4-2-1-3-20(21)22/h1-6,9-10,15-18,34,42H,7-8,11-14,30-33H2,(H,36,44)(H,35,37,38,39)/t15-,16+,17-,18+
InChIKeyXPNKPPIJBWIXKU-USTZCAOPSA-N
MW600.69 g/mol
LogP0.35
Rot. Bonds7

About N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide (PubChem CID 11215560) has the molecular formula C29H36N12O3 and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide
PubChem CID11215560
Molecular FormulaC29H36N12O3
Molecular Weight600.69 g/mol
Exact Mass600.30
IUPAC NameN-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)C(=O)c4c[nH]c5ccccc45)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H36N12O3/c30-15-7-16(31)12-40(11-15)28-37-27(38-29(39-28)41-13-17(32)8-18(33)14-41)35-19-5-6-23(24(42)9-19)36-26(44)25(43)21-10-34-22-4-2-1-3-20(21)22/h1-6,9-10,15-18,34,42H,7-8,11-14,30-33H2,(H,36,44)(H,35,37,38,39)/t15-,16+,17-,18+
InChIKeyXPNKPPIJBWIXKU-USTZCAOPSA-N
XLogP0.35
TPSA243.45 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 50.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide (CID 11215560) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)C(=O)c4c[nH]c5ccccc45)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is XPNKPPIJBWIXKU-USTZCAOPSA-N. The full InChI is InChI=1S/C29H36N12O3/c30-15-7-16(31)12-40(11-15)28-37-27(38-29(39-28)41-13-17(32)8-18(33)14-41)35-19-5-6-23(24(42)9-19)36-26(44)25(43)21-10-34-22-4-2-1-3-20(21)22/h1-6,9-10,15-18,34,42H,7-8,11-14,30-33H2,(H,36,44)(H,35,37,38,39)/t15-,16+,17-,18+.
What are the key properties of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide?
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 600.69 g/mol, XLogP of 0.35, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 11215560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).