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

C52H72N4O6 — CID 102404823

IUPACN-(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
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(NC(C)=O)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(NC(C)=O)cc(c1OCCCCC)C2
InChIInChI=1S/C52H72N4O6/c1-7-11-15-19-59-49-37-23-41-31-47(55-35(5)57)33-43(51(41)61-21-17-13-9-3)25-39-29-46(54)30-40(50(39)60-20-16-12-8-2)26-44-34-48(56-36(6)58)32-42(24-38(49)28-45(53)27-37)52(44)62-22-18-14-10-4/h27-34H,7-26,53-54H2,1-6H3,(H,55,57)(H,56,58)
InChIKeyBFBYTRAIBIDLRV-UHFFFAOYSA-N
MW849.17 g/mol
LogP11.72
Rot. Bonds22

About 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

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 (PubChem CID 102404823) has the molecular formula C52H72N4O6 and a molecular weight of 849.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID102404823
Molecular FormulaC52H72N4O6
Molecular Weight849.17 g/mol
Exact Mass848.55
IUPAC NameN-(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
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(NC(C)=O)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(NC(C)=O)cc(c1OCCCCC)C2
InChIInChI=1S/C52H72N4O6/c1-7-11-15-19-59-49-37-23-41-31-47(55-35(5)57)33-43(51(41)61-21-17-13-9-3)25-39-29-46(54)30-40(50(39)60-20-16-12-8-2)26-44-34-48(56-36(6)58)32-42(24-38(49)28-45(53)27-37)52(44)62-22-18-14-10-4/h27-34H,7-26,53-54H2,1-6H3,(H,55,57)(H,56,58)
InChIKeyBFBYTRAIBIDLRV-UHFFFAOYSA-N
XLogP11.72
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.17
LogP ≤ 511.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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
25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
CID 24814575
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-25-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)oxy]ethyl acetate
CID 102051802
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
N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-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]oxy]acetamide
CID 101076000
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
1-[11,17-bis(tert-butylcarbamoylamino)-25,26,27,28-tetrakis-decoxy-23-[(4-methylphenyl)carbamoylamino]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]-3-tert-butylurea
CID 101248167
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
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
25,26,27,28-tetrapentoxypentacyclo[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-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOc1c2cc(N)cc1Cc1cc(NC(C)=O)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(NC(C)=O)cc(c1OCCCCC)C2.
What is the InChIKey of 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?
The InChIKey is BFBYTRAIBIDLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N4O6/c1-7-11-15-19-59-49-37-23-41-31-47(55-35(5)57)33-43(51(41)61-21-17-13-9-3)25-39-29-46(54)30-40(50(39)60-20-16-12-8-2)26-44-34-48(56-36(6)58)32-42(24-38(49)28-45(53)27-37)52(44)62-22-18-14-10-4/h27-34H,7-26,53-54H2,1-6H3,(H,55,57)(H,56,58).
What are the key properties of 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?
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 has a molecular weight of 849.17 g/mol, XLogP of 11.72, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102404823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).