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

C47H62N2O6 — CID 101481635

IUPACtert-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
SMILESCCCOc1c2cccc1Cc1cc(CNC(=O)OC(C)(C)C)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CN)cc(c1OCCC)C2
InChIInChI=1S/C47H62N2O6/c1-8-18-51-42-34-14-12-16-36(42)28-40-24-33(31-49-46(50)55-47(5,6)7)25-41(45(40)54-21-11-4)29-37-17-13-15-35(43(37)52-19-9-2)27-39-23-32(30-48)22-38(26-34)44(39)53-20-10-3/h12-17,22-25H,8-11,18-21,26-31,48H2,1-7H3,(H,49,50)
InChIKeyKRNWXUPDCFWCLC-UHFFFAOYSA-N
MW751.02 g/mol
LogP10.00
Rot. Bonds15

About 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

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 (PubChem CID 101481635) has the molecular formula C47H62N2O6 and a molecular weight of 751.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID101481635
Molecular FormulaC47H62N2O6
Molecular Weight751.02 g/mol
Exact Mass750.46
IUPAC Nametert-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
SMILESCCCOc1c2cccc1Cc1cc(CNC(=O)OC(C)(C)C)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CN)cc(c1OCCC)C2
InChIInChI=1S/C47H62N2O6/c1-8-18-51-42-34-14-12-16-36(42)28-40-24-33(31-49-46(50)55-47(5,6)7)25-41(45(40)54-21-11-4)29-37-17-13-15-35(43(37)52-19-9-2)27-39-23-32(30-48)22-38(26-34)44(39)53-20-10-3/h12-17,22-25H,8-11,18-21,26-31,48H2,1-7H3,(H,49,50)
InChIKeyKRNWXUPDCFWCLC-UHFFFAOYSA-N
XLogP10.00
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.02
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-phenyl-3-[(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]urea
CID 102250772
2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid
CID 101271236
(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)methanol
CID 101010259
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
1-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-3-[[17-[[[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]carbamoylamino]methyl]-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]methyl]urea
CID 101481642
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
ethyl 2-[[17-(2-ethoxy-2-oxoethoxy)-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]oxy]acetate
CID 15447633
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
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
tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine
CID 175940431
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1c2cccc1Cc1cc(CNC(=O)OC(C)(C)C)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CN)cc(c1OCCC)C2.
What is the InChIKey of 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?
The InChIKey is KRNWXUPDCFWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N2O6/c1-8-18-51-42-34-14-12-16-36(42)28-40-24-33(31-49-46(50)55-47(5,6)7)25-41(45(40)54-21-11-4)29-37-17-13-15-35(43(37)52-19-9-2)27-39-23-32(30-48)22-38(26-34)44(39)53-20-10-3/h12-17,22-25H,8-11,18-21,26-31,48H2,1-7H3,(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 751.02 g/mol, XLogP of 10.00, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101481635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).