N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide

C67H114N40O14 — CID 89411734

About N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide

N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide (PubChem CID 89411734) has the molecular formula C67H114N40O14 and a molecular weight of 1703.91 g/mol. Its IUPAC name is N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide
• PubChem CID: 89411734
• Molecular Formula: C67H114N40O14
• Molecular Weight: 1703.91 g/mol
• Exact Mass: 1702.94
• IUPAC Name: N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide
• SMILES: [N-]=[N+]=NCCCNC(=O)CCC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])NC(=O)CCC(CCC(=O)NC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])CCC(=O)NCCCN=[N+]=[N-])[N+](=O)[O-]
• InChI: InChI=1S/C67H114N40O14/c68-98-86-43-1-34-77-52(108)10-22-64(23-11-53(109)78-35-2-44-87-99-69,24-12-54(110)79-36-3-45-88-100-70)95-61(117)19-31-67(107(120)121,32-20-62(118)96-65(25-13-55(111)80-37-4-46-89-101-71,26-14-56(112)81-38-5-47-90-102-72)27-15-57(113)82-39-6-48-91-103-73)33-21-63(119)97-66(28-16-58(114)83-40-7-49-92-104-74,29-17-59(115)84-41-8-50-93-105-75)30-18-60(116)85-42-9-51-94-106-76/h1-51H2,(H,77,108)(H,78,109)(H,79,110)(H,80,111)(H,81,112)(H,82,113)(H,83,114)(H,84,115)(H,85,116)(H,95,117)(H,96,118)(H,97,119)
• InChIKey: VDJLFEAZQWVQMD-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 831.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 76
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1703.91
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide?

The IUPAC name of N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide (CID 89411734) is N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide.

What is the SMILES notation for N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide?

The canonical SMILES for N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide is [N-]=[N+]=NCCCNC(=O)CCC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])NC(=O)CCC(CCC(=O)NC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])CCC(=O)NCCCN=[N+]=[N-])[N+](=O)[O-].

What is the InChIKey of N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide?

The InChIKey is VDJLFEAZQWVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H114N40O14/c68-98-86-43-1-34-77-52(108)10-22-64(23-11-53(109)78-35-2-44-87-99-69,24-12-54(110)79-36-3-45-88-100-70)95-61(117)19-31-67(107(120)121,32-20-62(118)96-65(25-13-55(111)80-37-4-46-89-101-71,26-14-56(112)81-38-5-47-90-102-72)27-15-57(113)82-39-6-48-91-103-73)33-21-63(119)97-66(28-16-58(114)83-40-7-49-92-104-74,29-17-59(115)84-41-8-50-93-105-75)30-18-60(116)85-42-9-51-94-106-76/h1-51H2,(H,77,108)(H,78,109)(H,79,110)(H,80,111)(H,81,112)(H,82,113)(H,83,114)(H,84,115)(H,85,116)(H,95,117)(H,96,118)(H,97,119).

What are the key properties of N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide?

N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide has a molecular weight of 1703.91 g/mol, XLogP of 8.28, 76 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(3-azidopropyl)-4-[3-(3-azidopropylamino)-3-oxopropyl]-4-[[7-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanediamide is sourced from PubChem (CID 89411734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).