N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide

C158H262N50O26 — CID 159682188

About N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide

N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide (PubChem CID 159682188) has the molecular formula C158H262N50O26 and a molecular weight of 3278.16 g/mol. Its IUPAC name is N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide.

Molecular Properties

• Compound Name: N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide
• PubChem CID: 159682188
• Molecular Formula: C158H262N50O26
• Molecular Weight: 3278.16 g/mol
• Exact Mass: 3276.07
• IUPAC Name: N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide
• SMILES: CCC(=O)CCC(CCC(=O)NC)(CCC(=O)NC)CC(=O)CC(CCC(=O)NC(CCC(=O)NC)(CCC(=O)NC)CCC(=O)NC)(CCC(=O)NC(CCC(=O)NC)(CCC(=O)NC)CCC(=O)NC)CC(=O)CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NC(CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NC(CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NCCCn1cc(CC)nn1
• InChI: InChI=1S/C158H262N50O26/c1-19-116-107-200(191-182-116)95-29-86-167-136(220)51-74-155(75-52-137(221)168-87-30-96-201-108-117(20-2)183-192-201,76-53-138(222)169-88-31-97-202-109-118(21-3)184-193-202)179-148(232)60-83-158(84-61-149(233)180-156(77-54-139(223)170-89-32-98-203-110-119(22-4)185-194-203,78-55-140(224)171-90-33-99-204-111-120(23-5)186-195-204)79-56-141(225)172-91-34-100-205-112-121(24-6)187-196-205,85-62-150(234)181-157(80-57-142(226)173-92-35-101-206-113-122(25-7)188-197-206,81-58-143(227)174-93-36-102-207-114-123(26-8)189-198-207)82-59-144(228)175-94-37-103-208-115-124(27-9)190-199-208)176-145(229)39-38-126(210)104-152(106-127(211)105-151(63-40-125(209)28-10,64-41-128(212)159-11)65-42-129(213)160-12,66-43-146(230)177-153(68-45-130(214)161-13,69-46-131(215)162-14)70-47-132(216)163-15)67-44-147(231)178-154(71-48-133(217)164-16,72-49-134(218)165-17)73-50-135(219)166-18/h107-115H,19-106H2,1-18H3,(H,159,212)(H,160,213)(H,161,214)(H,162,215)(H,163,216)(H,164,217)(H,165,218)(H,166,219)(H,167,220)(H,168,221)(H,169,222)(H,170,223)(H,171,224)(H,172,225)(H,173,226)(H,174,227)(H,175,228)(H,176,229)(H,177,230)(H,178,231)(H,179,232)(H,180,233)(H,181,234)
• InChIKey: ORKWLVOMZWBZQQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 996.90 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 53
• Rotatable Bonds: 130
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3278.16
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide?

The IUPAC name of N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide (CID 159682188) is N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide.

What is the SMILES notation for N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide?

The canonical SMILES for N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide is CCC(=O)CCC(CCC(=O)NC)(CCC(=O)NC)CC(=O)CC(CCC(=O)NC(CCC(=O)NC)(CCC(=O)NC)CCC(=O)NC)(CCC(=O)NC(CCC(=O)NC)(CCC(=O)NC)CCC(=O)NC)CC(=O)CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NC(CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NC(CCC(=O)NCCCn1cc(CC)nn1)(CCC(=O)NCCCn1cc(CC)nn1)CCC(=O)NCCCn1cc(CC)nn1.

What is the InChIKey of N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide?

The InChIKey is ORKWLVOMZWBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C158H262N50O26/c1-19-116-107-200(191-182-116)95-29-86-167-136(220)51-74-155(75-52-137(221)168-87-30-96-201-108-117(20-2)183-192-201,76-53-138(222)169-88-31-97-202-109-118(21-3)184-193-202)179-148(232)60-83-158(84-61-149(233)180-156(77-54-139(223)170-89-32-98-203-110-119(22-4)185-194-203,78-55-140(224)171-90-33-99-204-111-120(23-5)186-195-204)79-56-141(225)172-91-34-100-205-112-121(24-6)187-196-205,85-62-150(234)181-157(80-57-142(226)173-92-35-101-206-113-122(25-7)188-197-206,81-58-143(227)174-93-36-102-207-114-123(26-8)189-198-207)82-59-144(228)175-94-37-103-208-115-124(27-9)190-199-208)176-145(229)39-38-126(210)104-152(106-127(211)105-151(63-40-125(209)28-10,64-41-128(212)159-11)65-42-129(213)160-12,66-43-146(230)177-153(68-45-130(214)161-13,69-46-131(215)162-14)70-47-132(216)163-15)67-44-147(231)178-154(71-48-133(217)164-16,72-49-134(218)165-17)73-50-135(219)166-18/h107-115H,19-106H2,1-18H3,(H,159,212)(H,160,213)(H,161,214)(H,162,215)(H,163,216)(H,164,217)(H,165,218)(H,166,219)(H,167,220)(H,168,221)(H,169,222)(H,170,223)(H,171,224)(H,172,225)(H,173,226)(H,174,227)(H,175,228)(H,176,229)(H,177,230)(H,178,231)(H,179,232)(H,180,233)(H,181,234).

What are the key properties of N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide?

N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide has a molecular weight of 3278.16 g/mol, XLogP of 5.31, 130 rotatable bonds, 23 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,7-bis[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[3-(4-ethyltriazol-1-yl)propylamino]-4-[3-[3-(4-ethyltriazol-1-yl)propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]-8,8-bis[3-[[1,7-bis(methylamino)-4-[3-(methylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-N-methyl-4-[3-(methylamino)-3-oxopropyl]-6,10-dioxo-4-(3-oxopentyl)tridecanediamide is sourced from PubChem (CID 159682188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).