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

C53H76N4O6 — CID 10605629

IUPACtert-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
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(NC(=O)OC(C)(C)C)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)C2
InChIInChI=1S/C53H76N4O6/c1-8-12-16-20-59-48-36-24-38-30-45(55)32-40(49(38)60-21-17-13-9-2)26-42-34-47(57-52(58)63-53(5,6)7)35-43(51(42)62-23-19-15-11-4)27-41-33-46(56)31-39(25-37(48)29-44(54)28-36)50(41)61-22-18-14-10-3/h28-35H,8-27,54-56H2,1-7H3,(H,57,58)
InChIKeyWZVDNHFUCDYWMR-UHFFFAOYSA-N
MW865.21 g/mol
LogP12.73
Rot. Bonds21

About 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

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 (PubChem CID 10605629) has the molecular formula C53H76N4O6 and a molecular weight of 865.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10605629
Molecular FormulaC53H76N4O6
Molecular Weight865.21 g/mol
Exact Mass864.58
IUPAC Nametert-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
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(NC(=O)OC(C)(C)C)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)C2
InChIInChI=1S/C53H76N4O6/c1-8-12-16-20-59-48-36-24-38-30-45(55)32-40(49(38)60-21-17-13-9-2)26-42-34-47(57-52(58)63-53(5,6)7)35-43(51(42)62-23-19-15-11-4)27-41-33-46(56)31-39(25-37(48)29-44(54)28-36)50(41)61-22-18-14-10-3/h28-35H,8-27,54-56H2,1-7H3,(H,57,58)
InChIKeyWZVDNHFUCDYWMR-UHFFFAOYSA-N
XLogP12.73
TPSA153.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.21
LogP ≤ 512.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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-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-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
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
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
17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[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-dodecaene-25,26-diol
CID 121199159
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
tert-butyl N-[[17-(aminomethyl)-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]methyl]carbamate
CID 101481635
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(NC(=O)OC(C)(C)C)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)C2.
What is the InChIKey of 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?
The InChIKey is WZVDNHFUCDYWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N4O6/c1-8-12-16-20-59-48-36-24-38-30-45(55)32-40(49(38)60-21-17-13-9-2)26-42-34-47(57-52(58)63-53(5,6)7)35-43(51(42)62-23-19-15-11-4)27-41-33-46(56)31-39(25-37(48)29-44(54)28-36)50(41)61-22-18-14-10-3/h28-35H,8-27,54-56H2,1-7H3,(H,57,58).
What are the key properties of 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?
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 has a molecular weight of 865.21 g/mol, XLogP of 12.73, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).