tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate

C26H28N6O5 — CID 164781940

IUPACtert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]1COc1cccc(c1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1O2
InChIInChI=1S/C26H28N6O5/c1-26(2,3)37-25(34)32-13-18-10-16(32)14-35-17-6-4-5-15(9-17)19-12-29-23(27)22(30-19)24(33)31-20-11-28-8-7-21(20)36-18/h4-9,11-12,16,18H,10,13-14H2,1-3H3,(H2,27,29)(H,31,33)/t16-,18?/m1/s1
InChIKeyPHZOWBZFUWUSKC-PYUWXLGESA-N
MW504.55 g/mol
LogP3.52
Rot. Bonds

About tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate

tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate (PubChem CID 164781940) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate
PubChem CID164781940
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Nametert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]1COc1cccc(c1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1O2
InChIInChI=1S/C26H28N6O5/c1-26(2,3)37-25(34)32-13-18-10-16(32)14-35-17-6-4-5-15(9-17)19-12-29-23(27)22(30-19)24(33)31-20-11-28-8-7-21(20)36-18/h4-9,11-12,16,18H,10,13-14H2,1-3H3,(H2,27,29)(H,31,33)/t16-,18?/m1/s1
InChIKeyPHZOWBZFUWUSKC-PYUWXLGESA-N
XLogP3.52
TPSA141.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate with MolForge

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Related Compounds

tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate
CID 167089692
11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one
CID 155689339
23-amino-7,13-dioxa-10,20,24,26-tetrazapentacyclo[20.3.1.12,6.18,11.014,19]octacosa-1(25),2(28),3,5,14,16,18,22(26),23-nonaen-21-one
CID 165036254
5-amino-15,20-dimethyl-4,8,15,20,26-pentazatetracyclo[19.3.1.12,6.09,14]hexacosa-1(25),2,4,6(26),9,11,13,21,23-nonaene-7,19-dione;5-amino-15,19-dimethyl-4,8,15,19,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9,11,13,20,22-nonaene-7,18-dione;5-amino-15-methyl-4,8,15,20,26-pentazatetracyclo[19.3.1.12,6.09,14]hexacosa-1(25),2,4,6(26),9,11,13,21,23-nonaene-7,19-dione;5-amino-15-methyl-4,8,15,19,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9,11,13,20,22-nonaene-7,18-dione;22-amino-7-oxa-12,19,23,25-tetrazapentacyclo[19.3.1.12,6.19,12.013,18]heptacosa-1(24),2(27),3,5,13,15,17,21(25),22-nonaen-20-one;5-amino-21-oxa-4,8,15,28-tetrazapentacyclo[20.3.1.12,6.115,18.09,14]octacosa-1(26),2,4,6(28),9,11,13,22,24-nonaen-7-one
CID 164956178
tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl)methyl]-N-methylcarbamate
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5-amino-15-methyl-4,8,15,19,26-pentazatetracyclo[19.3.1.12,6.09,14]hexacosa-1(25),2,4,6(26),9,11,13,21,23-nonaene-7,20-dione
CID 165018618
tert-butyl 18-(2,6-dimethylphenyl)-7,14,14-trioxo-2-oxa-14λ6-thia-5,8,15,17,20-pentazatetracyclo[14.3.1.13,6.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-5-carboxylate
CID 170541289
tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate
CID 176681155
tert-butyl 12-(2,6-dimethylphenyl)-2,8,8-trioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene-18-carboxylate
CID 170667455
tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate
CID 130306276
tert-butyl 3-(pyrido[3,4-d]pyrimidin-4-ylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
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tert-butyl 1-(aminomethyl)-6-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate?
The IUPAC name of tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate (CID 164781940) is tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate.
What is the SMILES notation for tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate?
The canonical SMILES for tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@@H]1COc1cccc(c1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1O2.
What is the InChIKey of tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate?
The InChIKey is PHZOWBZFUWUSKC-PYUWXLGESA-N. The full InChI is InChI=1S/C26H28N6O5/c1-26(2,3)37-25(34)32-13-18-10-16(32)14-35-17-6-4-5-15(9-17)19-12-29-23(27)22(30-19)24(33)31-20-11-28-8-7-21(20)36-18/h4-9,11-12,16,18H,10,13-14H2,1-3H3,(H2,27,29)(H,31,33)/t16-,18?/m1/s1.
What are the key properties of tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate?
tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate is sourced from PubChem (CID 164781940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).