N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide

C141H229N51O26 — CID 161357333

About N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide

N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide (PubChem CID 161357333) has the molecular formula C141H229N51O26 and a molecular weight of 3054.71 g/mol. Its IUPAC name is N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide.

Molecular Properties

• Compound Name: N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide
• PubChem CID: 161357333
• Molecular Formula: C141H229N51O26
• Molecular Weight: 3054.71 g/mol
• Exact Mass: 3052.82
• IUPAC Name: N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide
• SMILES: C=CCCCNC(=O)CCC(CCC(=O)NCC=C)(CCC(=O)NCC=C)NC(=O)CCC(CCC(=O)NC(CCC(=O)CCC=C)(CCC(=O)NCC=C)CCC(=O)NCC=C)(CCC(=O)NC(CCC(=O)NCC=C)(CCC(=O)NCC=C)CCC(=O)NCC=C)NC(=O)CCC(=O)CC(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)NCCN=[N+]=[N-]
• InChI: InChI=1S/C141H229N51O26/c1-10-19-21-88-158-117(202)44-68-140(66-42-115(200)156-86-17-8,67-43-116(201)157-87-18-9)183-133(218)56-80-141(78-54-131(216)181-135(60-33-108(193)30-20-11-2,61-37-110(195)151-81-12-3)62-38-111(196)152-82-13-4,79-55-132(217)182-139(63-39-112(197)153-83-14-5,64-40-113(198)154-84-15-6)65-41-114(199)155-85-16-7)177-127(212)32-31-109(194)107-134(59-36-130(215)180-138(77-53-126(211)167-105-106-176-192-150,75-51-124(209)165-95-28-103-174-190-148)76-52-125(210)166-96-29-104-175-191-149,57-34-128(213)178-136(69-45-118(203)159-89-22-97-168-184-142,70-46-119(204)160-90-23-98-169-185-143)71-47-120(205)161-91-24-99-170-186-144)58-35-129(214)179-137(72-48-121(206)162-92-25-100-171-187-145,73-49-122(207)163-93-26-101-172-188-146)74-50-123(208)164-94-27-102-173-189-147/h10-18H,1-9,19-107H2,(H,151,195)(H,152,196)(H,153,197)(H,154,198)(H,155,199)(H,156,200)(H,157,201)(H,158,202)(H,159,203)(H,160,204)(H,161,205)(H,162,206)(H,163,207)(H,164,208)(H,165,209)(H,166,210)(H,167,211)(H,177,212)(H,178,213)(H,179,214)(H,180,215)(H,181,216)(H,182,217)(H,183,218)
• InChIKey: VOSDSPLZGNRSRG-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 1171.38 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 35
• Rotatable Bonds: 140
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3054.71
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	24
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide?

The IUPAC name of N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide (CID 161357333) is N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide.

What is the SMILES notation for N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide?

The canonical SMILES for N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide is C=CCCCNC(=O)CCC(CCC(=O)NCC=C)(CCC(=O)NCC=C)NC(=O)CCC(CCC(=O)NC(CCC(=O)CCC=C)(CCC(=O)NCC=C)CCC(=O)NCC=C)(CCC(=O)NC(CCC(=O)NCC=C)(CCC(=O)NCC=C)CCC(=O)NCC=C)NC(=O)CCC(=O)CC(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)NCCN=[N+]=[N-].

What is the InChIKey of N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide?

The InChIKey is VOSDSPLZGNRSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H229N51O26/c1-10-19-21-88-158-117(202)44-68-140(66-42-115(200)156-86-17-8,67-43-116(201)157-87-18-9)183-133(218)56-80-141(78-54-131(216)181-135(60-33-108(193)30-20-11-2,61-37-110(195)151-81-12-3)62-38-111(196)152-82-13-4,79-55-132(217)182-139(63-39-112(197)153-83-14-5,64-40-113(198)154-84-15-6)65-41-114(199)155-85-16-7)177-127(212)32-31-109(194)107-134(59-36-130(215)180-138(77-53-126(211)167-105-106-176-192-150,75-51-124(209)165-95-28-103-174-190-148)76-52-125(210)166-96-29-104-175-191-149,57-34-128(213)178-136(69-45-118(203)159-89-22-97-168-184-142,70-46-119(204)160-90-23-98-169-185-143)71-47-120(205)161-91-24-99-170-186-144)58-35-129(214)179-137(72-48-121(206)162-92-25-100-171-187-145,73-49-122(207)163-93-26-101-172-188-146)74-50-123(208)164-94-27-102-173-189-147/h10-18H,1-9,19-107H2,(H,151,195)(H,152,196)(H,153,197)(H,154,198)(H,155,199)(H,156,200)(H,157,201)(H,158,202)(H,159,203)(H,160,204)(H,161,205)(H,162,206)(H,163,207)(H,164,208)(H,165,209)(H,166,210)(H,167,211)(H,177,212)(H,178,213)(H,179,214)(H,180,215)(H,181,216)(H,182,217)(H,183,218).

What are the key properties of N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide?

N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide has a molecular weight of 3054.71 g/mol, XLogP of 14.11, 140 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-azidoethylamino)-7-(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]-4,4-bis[3-[[1,7-bis(3-azidopropylamino)-4-[3-(3-azidopropylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N'-[1-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1,7-bis(prop-2-enylamino)heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(pent-4-enylamino)-7-(prop-2-enylamino)heptan-4-yl]amino]-3-oxopropyl]-7-[[1,7-dioxo-4-[3-oxo-3-(prop-2-enylamino)propyl]-1-(prop-2-enylamino)undec-10-en-4-yl]amino]-1,7-dioxoheptan-4-yl]-6-oxononanediamide is sourced from PubChem (CID 161357333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).