N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide

C166H328N24O17 — CID 157326761

IUPACN-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide
SMILESCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCCC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)CC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)CC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C166H328N24O17/c1-151(2,3)104-72-53-57-96-134(189-165(43,44)45)149(204)179-123(87-63-75-108-170-146(201)133(188-164(40,41)42)98-70-82-114-176-157(19,20)21)136(191)100-59-51-55-93-129(180-143(198)122(120-141(196)128(186-162(34,35)36)92-68-80-112-174-155(13,14)15)86-61-73-106-169-145(200)132(187-163(37,38)39)97-69-81-113-175-156(16,17)18)144(199)168-107-74-62-88-124(137(192)103-84-116-207-118-117-206-49)178-147(202)131(181-148(203)130(182-150(205)135(190-166(46,47)48)99-71-83-115-177-158(22,23)24)94-56-52-60-102-139(194)126(184-160(28,29)30)90-66-78-110-172-153(7,8)9)95-64-76-105-167-142(197)121(119-140(195)127(185-161(31,32)33)91-67-79-111-173-154(10,11)12)85-54-50-58-101-138(193)125(183-159(25,26)27)89-65-77-109-171-152(4,5)6/h121-135,171-177,183-190H,50-120H2,1-49H3,(H,167,197)(H,168,199)(H,169,200)(H,170,201)(H,178,202)(H,179,204)(H,180,198)(H,181,203)(H,182,205)
InChIKeyBEUXMHQCNOVQSI-UHFFFAOYSA-N
MW2932.60 g/mol
LogP25.24
Rot. Bonds117

About N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide

N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide (PubChem CID 157326761) has the molecular formula C166H328N24O17 and a molecular weight of 2932.60 g/mol. Its IUPAC name is N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide.

Molecular Properties

Compound NameN-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide
PubChem CID157326761
Molecular FormulaC166H328N24O17
Molecular Weight2932.60 g/mol
Exact Mass2930.55
IUPAC NameN-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide
SMILESCOCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCCC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)CC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)CC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C166H328N24O17/c1-151(2,3)104-72-53-57-96-134(189-165(43,44)45)149(204)179-123(87-63-75-108-170-146(201)133(188-164(40,41)42)98-70-82-114-176-157(19,20)21)136(191)100-59-51-55-93-129(180-143(198)122(120-141(196)128(186-162(34,35)36)92-68-80-112-174-155(13,14)15)86-61-73-106-169-145(200)132(187-163(37,38)39)97-69-81-113-175-156(16,17)18)144(199)168-107-74-62-88-124(137(192)103-84-116-207-118-117-206-49)178-147(202)131(181-148(203)130(182-150(205)135(190-166(46,47)48)99-71-83-115-177-158(22,23)24)94-56-52-60-102-139(194)126(184-160(28,29)30)90-66-78-110-172-153(7,8)9)95-64-76-105-167-142(197)121(119-140(195)127(185-161(31,32)33)91-67-79-111-173-154(10,11)12)85-54-50-58-101-138(193)125(183-159(25,26)27)89-65-77-109-171-152(4,5)6/h121-135,171-177,183-190H,50-120H2,1-49H3,(H,167,197)(H,168,199)(H,169,200)(H,170,201)(H,178,202)(H,179,204)(H,180,198)(H,181,203)(H,182,205)
InChIKeyBEUXMHQCNOVQSI-UHFFFAOYSA-N
XLogP25.24
TPSA563.23 Ų
H-Bond Donors24
H-Bond Acceptors32
Rotatable Bonds117
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002932.60
LogP ≤ 525.24
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[9-[2-[3-[2-[5,9-bis[2,6-bis(tert-butylamino)hexanoylamino]-4-oxononoxy]ethoxy]-2,2-bis[2-[5,9-bis[2,6-bis(tert-butylamino)hexanoylamino]-4-oxononoxy]ethoxymethyl]propoxy]ethoxy]-5-[2,6-bis(tert-butylamino)hexanoylamino]-6-oxononyl]-2,6-bis(tert-butylamino)hexanamide
CID 160873138
N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide
CID 162072388
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378
N-[1-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-6-[2,6-bis(tert-butylamino)hexanoylamino]-1-oxohexan-2-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide
CID 149439647
9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
CID 161376638
(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
CID 166040073
2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide
CID 90367837
tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
CID 159240816
N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
CID 167634411
N-[(3S)-7-[[2-(2-methoxyethoxy)acetyl]amino]-2,2-dimethylheptan-3-yl]-7,7-dimethyloctanamide
CID 164831434
methyl N-[(5S)-11-aminooxy-1-(methoxycarbonylamino)-6-oxoundecan-5-yl]carbamate
CID 158264935
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695

Frequently Asked Questions

What is the IUPAC name of N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide?
The IUPAC name of N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide (CID 157326761) is N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide.
What is the SMILES notation for N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide?
The canonical SMILES for N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide is COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCCC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)CC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(=O)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)CC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C.
What is the InChIKey of N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide?
The InChIKey is BEUXMHQCNOVQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C166H328N24O17/c1-151(2,3)104-72-53-57-96-134(189-165(43,44)45)149(204)179-123(87-63-75-108-170-146(201)133(188-164(40,41)42)98-70-82-114-176-157(19,20)21)136(191)100-59-51-55-93-129(180-143(198)122(120-141(196)128(186-162(34,35)36)92-68-80-112-174-155(13,14)15)86-61-73-106-169-145(200)132(187-163(37,38)39)97-69-81-113-175-156(16,17)18)144(199)168-107-74-62-88-124(137(192)103-84-116-207-118-117-206-49)178-147(202)131(181-148(203)130(182-150(205)135(190-166(46,47)48)99-71-83-115-177-158(22,23)24)94-56-52-60-102-139(194)126(184-160(28,29)30)90-66-78-110-172-153(7,8)9)95-64-76-105-167-142(197)121(119-140(195)127(185-161(31,32)33)91-67-79-111-173-154(10,11)12)85-54-50-58-101-138(193)125(183-159(25,26)27)89-65-77-109-171-152(4,5)6/h121-135,171-177,183-190H,50-120H2,1-49H3,(H,167,197)(H,168,199)(H,169,200)(H,170,201)(H,178,202)(H,179,204)(H,180,198)(H,181,203)(H,182,205).
What are the key properties of N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide?
N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide has a molecular weight of 2932.60 g/mol, XLogP of 25.24, 117 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide is sourced from PubChem (CID 157326761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).