N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide

C41H75N9O11 — CID 86302493

About N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide

N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide (PubChem CID 86302493) has the molecular formula C41H75N9O11 and a molecular weight of 870.10 g/mol. Its IUPAC name is N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide.

Molecular Properties

• Compound Name: N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide
• PubChem CID: 86302493
• Molecular Formula: C41H75N9O11
• Molecular Weight: 870.10 g/mol
• Exact Mass: 869.56
• IUPAC Name: N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide
• SMILES: CCCCCCCCCCCCCCCCC(=O)NCCCN[C@H](C(=O)NCCCCN=C(N)N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C41H75N9O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28(51)45-23-18-24-46-30(37(57)47-21-16-17-22-48-40(43)44)35(61-39-34(56)31(53)27(26-42)59-39)36-32(54)33(55)38(60-36)50-25-20-29(52)49-41(50)58/h20,25,27,30-36,38-39,46,53-56H,2-19,21-24,26,42H2,1H3,(H,45,51)(H,47,57)(H4,43,44,48)(H,49,52,58)/t27-,30+,31-,32+,33-,34-,35+,36+,38-,39+/m1/s1
• InChIKey: NHTNVZGGPQXDAQ-JNAVYHRLSA-N
• XLogP: -0.55
• TPSA: 324.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.10
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide?

The IUPAC name of N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide (CID 86302493) is N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide.

What is the SMILES notation for N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide?

The canonical SMILES for N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide is CCCCCCCCCCCCCCCCC(=O)NCCCN[C@H](C(=O)NCCCCN=C(N)N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide?

The InChIKey is NHTNVZGGPQXDAQ-JNAVYHRLSA-N. The full InChI is InChI=1S/C41H75N9O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28(51)45-23-18-24-46-30(37(57)47-21-16-17-22-48-40(43)44)35(61-39-34(56)31(53)27(26-42)59-39)36-32(54)33(55)38(60-36)50-25-20-29(52)49-41(50)58/h20,25,27,30-36,38-39,46,53-56H,2-19,21-24,26,42H2,1H3,(H,45,51)(H,47,57)(H4,43,44,48)(H,49,52,58)/t27-,30+,31-,32+,33-,34-,35+,36+,38-,39+/m1/s1.

What are the key properties of N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide?

N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide has a molecular weight of 870.10 g/mol, XLogP of -0.55, 32 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide is sourced from PubChem (CID 86302493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).