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

C161H324N24O20 — CID 160873138

IUPACN-[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
SMILESCC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCCC(NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)CCCOCCOCC(COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)(COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C161H324N24O20/c1-145(2,3)166-97-65-53-81-125(178-153(25,26)27)137(190)162-93-61-49-77-121(174-141(194)129(182-157(37,38)39)85-57-69-101-170-149(13,14)15)133(186)89-73-105-198-109-113-202-117-161(118-203-114-110-199-106-74-90-134(187)122(175-142(195)130(183-158(40,41)42)86-58-70-102-171-150(16,17)18)78-50-62-94-163-138(191)126(179-154(28,29)30)82-54-66-98-167-146(4,5)6,119-204-115-111-200-107-75-91-135(188)123(176-143(196)131(184-159(43,44)45)87-59-71-103-172-151(19,20)21)79-51-63-95-164-139(192)127(180-155(31,32)33)83-55-67-99-168-147(7,8)9)120-205-116-112-201-108-76-92-136(189)124(177-144(197)132(185-160(46,47)48)88-60-72-104-173-152(22,23)24)80-52-64-96-165-140(193)128(181-156(34,35)36)84-56-68-100-169-148(10,11)12/h121-132,166-173,178-185H,49-120H2,1-48H3,(H,162,190)(H,163,191)(H,164,192)(H,165,193)(H,174,194)(H,175,195)(H,176,196)(H,177,197)
InChIKeyJHFMKTVNHJDZMA-UHFFFAOYSA-N
MW2916.51 g/mol
LogP21.11
Rot. Bonds120

About 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

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 (PubChem CID 160873138) has the molecular formula C161H324N24O20 and a molecular weight of 2916.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID160873138
Molecular FormulaC161H324N24O20
Molecular Weight2916.51 g/mol
Exact Mass2914.51
IUPAC NameN-[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
SMILESCC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCCC(NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)CCCOCCOCC(COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)(COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C161H324N24O20/c1-145(2,3)166-97-65-53-81-125(178-153(25,26)27)137(190)162-93-61-49-77-121(174-141(194)129(182-157(37,38)39)85-57-69-101-170-149(13,14)15)133(186)89-73-105-198-109-113-202-117-161(118-203-114-110-199-106-74-90-134(187)122(175-142(195)130(183-158(40,41)42)86-58-70-102-171-150(16,17)18)78-50-62-94-163-138(191)126(179-154(28,29)30)82-54-66-98-167-146(4,5)6,119-204-115-111-200-107-75-91-135(188)123(176-143(196)131(184-159(43,44)45)87-59-71-103-172-151(19,20)21)79-51-63-95-164-139(192)127(180-155(31,32)33)83-55-67-99-168-147(7,8)9)120-205-116-112-201-108-76-92-136(189)124(177-144(197)132(185-160(46,47)48)88-60-72-104-173-152(22,23)24)80-52-64-96-165-140(193)128(181-156(34,35)36)84-56-68-100-169-148(10,11)12/h121-132,166-173,178-185H,49-120H2,1-48H3,(H,162,190)(H,163,191)(H,164,192)(H,165,193)(H,174,194)(H,175,195)(H,176,196)(H,177,197)
InChIKeyJHFMKTVNHJDZMA-UHFFFAOYSA-N
XLogP21.11
TPSA567.40 Ų
H-Bond Donors24
H-Bond Acceptors36
Rotatable Bonds120
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002916.51
LogP ≤ 521.11
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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
2-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide
CID 90367837
(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide
CID 146394059
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
(3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide
CID 138534379
methyl N-[(5S)-11-aminooxy-1-(methoxycarbonylamino)-6-oxoundecan-5-yl]carbamate
CID 158264935
N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
CID 171419319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCCC(NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)CCCOCCOCC(COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)(COCCOCCCC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)COCCOCCCC(=O)C(CCCCNC(=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-[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?
The InChIKey is JHFMKTVNHJDZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C161H324N24O20/c1-145(2,3)166-97-65-53-81-125(178-153(25,26)27)137(190)162-93-61-49-77-121(174-141(194)129(182-157(37,38)39)85-57-69-101-170-149(13,14)15)133(186)89-73-105-198-109-113-202-117-161(118-203-114-110-199-106-74-90-134(187)122(175-142(195)130(183-158(40,41)42)86-58-70-102-171-150(16,17)18)78-50-62-94-163-138(191)126(179-154(28,29)30)82-54-66-98-167-146(4,5)6,119-204-115-111-200-107-75-91-135(188)123(176-143(196)131(184-159(43,44)45)87-59-71-103-172-151(19,20)21)79-51-63-95-164-139(192)127(180-155(31,32)33)83-55-67-99-168-147(7,8)9)120-205-116-112-201-108-76-92-136(189)124(177-144(197)132(185-160(46,47)48)88-60-72-104-173-152(22,23)24)80-52-64-96-165-140(193)128(181-156(34,35)36)84-56-68-100-169-148(10,11)12/h121-132,166-173,178-185H,49-120H2,1-48H3,(H,162,190)(H,163,191)(H,164,192)(H,165,193)(H,174,194)(H,175,195)(H,176,196)(H,177,197).
What are the key properties of 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?
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 has a molecular weight of 2916.51 g/mol, XLogP of 21.11, 120 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160873138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).