N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide

C29H43N5O3 — CID 10929303

About N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 10929303) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
• PubChem CID: 10929303
• Molecular Formula: C29H43N5O3
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.34
• IUPAC Name: N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
• SMILES: NCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)C1CCC(CN)CC1
• InChI: InChI=1S/C29H43N5O3/c30-15-3-1-2-4-16-33-29(36)27(34-28(35)25-9-5-23(20-31)6-10-25)19-22-7-11-26(12-8-22)37-21-24-13-17-32-18-14-24/h7-8,11-14,17-18,23,25,27H,1-6,9-10,15-16,19-21,30-31H2,(H,33,36)(H,34,35)/t23?,25?,27-/m0/s1
• InChIKey: BRXGXSXRASJHTO-ZOGOTRPCSA-N
• XLogP: 3.09
• TPSA: 132.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 10929303) is N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide is NCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)C1CCC(CN)CC1.

What is the InChIKey of N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?

The InChIKey is BRXGXSXRASJHTO-ZOGOTRPCSA-N. The full InChI is InChI=1S/C29H43N5O3/c30-15-3-1-2-4-16-33-29(36)27(34-28(35)25-9-5-23(20-31)6-10-25)19-22-7-11-26(12-8-22)37-21-24-13-17-32-18-14-24/h7-8,11-14,17-18,23,25,27H,1-6,9-10,15-16,19-21,30-31H2,(H,33,36)(H,34,35)/t23?,25?,27-/m0/s1.

What are the key properties of N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide?

N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 509.70 g/mol, XLogP of 3.09, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10929303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).