N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide

C122H200N42O26 — CID 159199050

About N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide

N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide (PubChem CID 159199050) has the molecular formula C122H200N42O26 and a molecular weight of 2671.21 g/mol. Its IUPAC name is N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide.

Molecular Properties

• Compound Name: N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide
• PubChem CID: 159199050
• Molecular Formula: C122H200N42O26
• Molecular Weight: 2671.21 g/mol
• Exact Mass: 2669.56
• IUPAC Name: N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide
• SMILES: CC(=O)CCC(CCC(C)=O)(CCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(C)=O)(CCC(C)=O)CCC(C)=O)(CCC(=O)NC(CCC(C)=O)(CCC(C)=O)CCC(C)=O)CC(=O)CCC(=O)NC(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-])CCC(=O)NC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])CCC(=O)NCCCN=[N+]=[N-]
• InChI: InChI=1S/C122H200N42O26/c1-89(165)21-45-115(46-22-90(2)166,47-23-91(3)167)88-99(175)30-48-116(49-31-110(186)151-117(51-24-92(4)168,52-25-93(5)169)53-26-94(6)170,50-32-111(187)152-118(54-27-95(7)171,55-28-96(8)172)56-29-97(9)173)87-98(174)19-20-109(185)150-122(66-42-112(188)153-119(57-33-100(176)132-69-10-78-141-156-123,58-34-101(177)133-70-11-79-142-157-124)59-35-102(178)134-71-12-80-143-158-125,67-43-113(189)154-120(60-36-103(179)135-72-13-81-144-159-126,61-37-104(180)136-73-14-82-145-160-127)62-38-105(181)137-74-15-83-146-161-128)68-44-114(190)155-121(63-39-106(182)138-75-16-84-147-162-129,64-40-107(183)139-76-17-85-148-163-130)65-41-108(184)140-77-18-86-149-164-131/h10-88H2,1-9H3,(H,132,176)(H,133,177)(H,134,178)(H,135,179)(H,136,180)(H,137,181)(H,138,182)(H,139,183)(H,140,184)(H,150,185)(H,151,186)(H,152,187)(H,153,188)(H,154,189)(H,155,190)
• InChIKey: KPARJXIHOWTWOW-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 1063.11 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 121
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2671.21
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide?

The IUPAC name of N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide (CID 159199050) is N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide.

What is the SMILES notation for N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide?

The canonical SMILES for N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide is CC(=O)CCC(CCC(C)=O)(CCC(C)=O)CC(=O)CCC(CCC(=O)NC(CCC(C)=O)(CCC(C)=O)CCC(C)=O)(CCC(=O)NC(CCC(C)=O)(CCC(C)=O)CCC(C)=O)CC(=O)CCC(=O)NC(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-])CCC(=O)NC(CCC(=O)NCCCN=[N+]=[N-])(CCC(=O)NCCCN=[N+]=[N-])CCC(=O)NCCCN=[N+]=[N-].

What is the InChIKey of N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide?

The InChIKey is KPARJXIHOWTWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H200N42O26/c1-89(165)21-45-115(46-22-90(2)166,47-23-91(3)167)88-99(175)30-48-116(49-31-110(186)151-117(51-24-92(4)168,52-25-93(5)169)53-26-94(6)170,50-32-111(187)152-118(54-27-95(7)171,55-28-96(8)172)56-29-97(9)173)87-98(174)19-20-109(185)150-122(66-42-112(188)153-119(57-33-100(176)132-69-10-78-141-156-123,58-34-101(177)133-70-11-79-142-157-124)59-35-102(178)134-71-12-80-143-158-125,67-43-113(189)154-120(60-36-103(179)135-72-13-81-144-159-126,61-37-104(180)136-73-14-82-145-160-127)62-38-105(181)137-74-15-83-146-161-128)68-44-114(190)155-121(63-39-106(182)138-75-16-84-147-162-129,64-40-107(183)139-76-17-85-148-163-130)65-41-108(184)140-77-18-86-149-164-131/h10-88H2,1-9H3,(H,132,176)(H,133,177)(H,134,178)(H,135,179)(H,136,180)(H,137,181)(H,138,182)(H,139,183)(H,140,184)(H,150,185)(H,151,186)(H,152,187)(H,153,188)(H,154,189)(H,155,190).

What are the key properties of N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide?

N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide has a molecular weight of 2671.21 g/mol, XLogP of 16.16, 121 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,7-bis[[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]-1,7-dioxoheptan-4-yl]-4-[3,8-dioxo-5,5-bis(3-oxobutyl)nonyl]-N-[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]-4-[3-[[2,8-dioxo-5-(3-oxobutyl)nonan-5-yl]amino]-3-oxopropyl]-6-oxononanediamide is sourced from PubChem (CID 159199050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).