N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide

C27H36N10O3 — CID 58949100

About N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide

N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide (PubChem CID 58949100) has the molecular formula C27H36N10O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
• PubChem CID: 58949100
• Molecular Formula: C27H36N10O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.30
• IUPAC Name: N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@@H](O)C[C@H]4CN)n3)cc2O)cc1
• InChI: InChI=1S/C27H36N10O3/c1-15-2-4-16(5-3-15)24(40)32-22-7-6-19(9-23(22)39)31-25-33-26(36-12-17(29)8-18(30)13-36)35-27(34-25)37-14-21(38)10-20(37)11-28/h2-7,9,17-18,20-21,38-39H,8,10-14,28-30H2,1H3,(H,32,40)(H,31,33,34,35)/t17-,18+,20-,21-/m0/s1
• InChIKey: ZHAQPWDVNHIJKX-YHELAOLJSA-N
• XLogP: 0.64
• TPSA: 204.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

The IUPAC name of N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide (CID 58949100) is N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide.

What is the SMILES notation for N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

The canonical SMILES for N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@@H](O)C[C@H]4CN)n3)cc2O)cc1.

What is the InChIKey of N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

The InChIKey is ZHAQPWDVNHIJKX-YHELAOLJSA-N. The full InChI is InChI=1S/C27H36N10O3/c1-15-2-4-16(5-3-15)24(40)32-22-7-6-19(9-23(22)39)31-25-33-26(36-12-17(29)8-18(30)13-36)35-27(34-25)37-14-21(38)10-20(37)11-28/h2-7,9,17-18,20-21,38-39H,8,10-14,28-30H2,1H3,(H,32,40)(H,31,33,34,35)/t17-,18+,20-,21-/m0/s1.

What are the key properties of N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide has a molecular weight of 548.65 g/mol, XLogP of 0.64, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 58949100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).