6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide

C128H192N16O16 — CID 102581862

IUPAC6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide
SMILESCCCOc1c2cc(NC(=O)CCCCCN)cc1Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)C2
InChIInChI=1S/C128H192N16O16/c1-9-57-153-121-89-65-91-75-106(138-114(146)42-26-18-34-50-130)77-93(122(91)154-58-10-2)67-95-79-108(140-116(148)44-28-20-36-52-132)81-97(124(95)156-60-12-4)69-99-83-110(142-118(150)46-30-22-38-54-134)85-101(126(99)158-62-14-6)71-103-87-112(144-120(152)48-32-24-40-56-136)88-104(128(103)160-64-16-8)72-102-86-111(143-119(151)47-31-23-39-55-135)84-100(127(102)159-63-15-7)70-98-82-109(141-117(149)45-29-21-37-53-133)80-96(125(98)157-61-13-5)68-94-78-107(139-115(147)43-27-19-35-51-131)76-92(123(94)155-59-11-3)66-90(121)74-105(73-89)137-113(145)41-25-17-33-49-129/h73-88H,9-72,129-136H2,1-8H3,(H,137,145)(H,138,146)(H,139,147)(H,140,148)(H,141,149)(H,142,150)(H,143,151)(H,144,152)
InChIKeyVNVNBXXEOJQIKV-UHFFFAOYSA-N
MW2211.04 g/mol
LogP22.70
Rot. Bonds72

About 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide

6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide (PubChem CID 102581862) has the molecular formula C128H192N16O16 and a molecular weight of 2211.04 g/mol. Its IUPAC name is 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide
PubChem CID102581862
Molecular FormulaC128H192N16O16
Molecular Weight2211.04 g/mol
Exact Mass2209.47
IUPAC Name6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide
SMILESCCCOc1c2cc(NC(=O)CCCCCN)cc1Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)C2
InChIInChI=1S/C128H192N16O16/c1-9-57-153-121-89-65-91-75-106(138-114(146)42-26-18-34-50-130)77-93(122(91)154-58-10-2)67-95-79-108(140-116(148)44-28-20-36-52-132)81-97(124(95)156-60-12-4)69-99-83-110(142-118(150)46-30-22-38-54-134)85-101(126(99)158-62-14-6)71-103-87-112(144-120(152)48-32-24-40-56-136)88-104(128(103)160-64-16-8)72-102-86-111(143-119(151)47-31-23-39-55-135)84-100(127(102)159-63-15-7)70-98-82-109(141-117(149)45-29-21-37-53-133)80-96(125(98)157-61-13-5)68-94-78-107(139-115(147)43-27-19-35-51-131)76-92(123(94)155-59-11-3)66-90(121)74-105(73-89)137-113(145)41-25-17-33-49-129/h73-88H,9-72,129-136H2,1-8H3,(H,137,145)(H,138,146)(H,139,147)(H,140,148)(H,141,149)(H,142,150)(H,143,151)(H,144,152)
InChIKeyVNVNBXXEOJQIKV-UHFFFAOYSA-N
XLogP22.70
TPSA514.80 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds72
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.04
LogP ≤ 522.70
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide with MolForge

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Related Compounds

5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]pentanoic acid
CID 50915612
[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
CID 101248169
N-(17-acetamido-11,23-diamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)acetamide
CID 102404823
7-amino-N-(3,4,5-trimethoxyphenyl)heptanamide;hydrochloride
CID 119671440
N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)acetamide
CID 10533346
7-amino-N-(2,3-dihydro-1H-inden-5-yl)heptanamide
CID 24700487
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
2-[4-(chloromethyl)phenoxy]-N-[17-[[2-[4-(chloromethyl)phenoxy]acetyl]amino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]acetamide
CID 102241091
tert-butyl N-(11,17,23-triamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)carbamate
CID 10605629
49,50,51,52,53,54,55,56-octapropoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octol
CID 101022351
(Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]-4-oxobut-2-enoic acid
CID 121199167
4-amino-N-(3,5-difluoro-4-methoxyphenyl)butanamide
CID 119290632

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide?
The IUPAC name of 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide (CID 102581862) is 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide.
What is the SMILES notation for 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide?
The canonical SMILES for 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide is CCCOc1c2cc(NC(=O)CCCCCN)cc1Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)Cc1cc(NC(=O)CCCCCN)cc(c1OCCC)C2.
What is the InChIKey of 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide?
The InChIKey is VNVNBXXEOJQIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H192N16O16/c1-9-57-153-121-89-65-91-75-106(138-114(146)42-26-18-34-50-130)77-93(122(91)154-58-10-2)67-95-79-108(140-116(148)44-28-20-36-52-132)81-97(124(95)156-60-12-4)69-99-83-110(142-118(150)46-30-22-38-54-134)85-101(126(99)158-62-14-6)71-103-87-112(144-120(152)48-32-24-40-56-136)88-104(128(103)160-64-16-8)72-102-86-111(143-119(151)47-31-23-39-55-135)84-100(127(102)159-63-15-7)70-98-82-109(141-117(149)45-29-21-37-53-133)80-96(125(98)157-61-13-5)68-94-78-107(139-115(147)43-27-19-35-51-131)76-92(123(94)155-59-11-3)66-90(121)74-105(73-89)137-113(145)41-25-17-33-49-129/h73-88H,9-72,129-136H2,1-8H3,(H,137,145)(H,138,146)(H,139,147)(H,140,148)(H,141,149)(H,142,150)(H,143,151)(H,144,152).
What are the key properties of 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide?
6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide has a molecular weight of 2211.04 g/mol, XLogP of 22.70, 72 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide is sourced from PubChem (CID 102581862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).