methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate

C30H36N4O7 — CID 118189777

IUPACmethyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate
SMILESCOC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCC=C=Cc1nc3ccc(OC)cc3nc1O2
InChIInChI=1S/C30H36N4O7/c1-30(2,3)25-27(35)34-16-19(15-23(34)28(36)39-5)40-26-21(31-20-12-11-18(38-4)14-22(20)32-26)10-8-6-7-9-17-13-24(17)41-29(37)33-25/h6,10-12,14,17,19,23-25H,7,9,13,15-16H2,1-5H3,(H,33,37)/t8?,17-,19?,23+,24-,25-/m1/s1
InChIKeyWWRLGPUJGLCXDU-VAZKRGJYSA-N
MW564.64 g/mol
LogP3.65
Rot. Bonds2

About methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate

methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate (PubChem CID 118189777) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate.

Molecular Properties

Compound Namemethyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate
PubChem CID118189777
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Namemethyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate
SMILESCOC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCC=C=Cc1nc3ccc(OC)cc3nc1O2
InChIInChI=1S/C30H36N4O7/c1-30(2,3)25-27(35)34-16-19(15-23(34)28(36)39-5)40-26-21(31-20-12-11-18(38-4)14-22(20)32-26)10-8-6-7-9-17-13-24(17)41-29(37)33-25/h6,10-12,14,17,19,23-25H,7,9,13,15-16H2,1-5H3,(H,33,37)/t8?,17-,19?,23+,24-,25-/m1/s1
InChIKeyWWRLGPUJGLCXDU-VAZKRGJYSA-N
XLogP3.65
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate with MolForge

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Related Compounds

methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate
CID 118189781
methyl (1R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.117,20.03,12.05,10]triaconta-3,5(10),6,8,11-pentaen-13-yne-27-carboxylate
CID 144871907
methyl (1R,13E,18R,20R,24S,27S,28S)-24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13-hexaene-27-carboxylate
CID 118182126
methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
CID 147202429
methyl (1R,13E,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-methoxy-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate
CID 160576543
methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate
CID 129014233
(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
CID 91971744
methyl (18R,20R,25S,28S)-25-tert-butyl-7-methoxy-23,26-dioxo-2-oxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.018,20]triaconta-3,5(10),6,8,11-pentaen-13-yne-28-carboxylate
CID 118034341
23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid
CID 123186678
(1R,18R,20R,24S,27S)-24-tert-butyl-N-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
CID 163882672
cis-(1R,2R)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 58428445
(1R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
CID 170996993

Frequently Asked Questions

What is the IUPAC name of methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate?
The IUPAC name of methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate (CID 118189777) is methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate.
What is the SMILES notation for methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate?
The canonical SMILES for methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate is COC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCC=C=Cc1nc3ccc(OC)cc3nc1O2.
What is the InChIKey of methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate?
The InChIKey is WWRLGPUJGLCXDU-VAZKRGJYSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-30(2,3)25-27(35)34-16-19(15-23(34)28(36)39-5)40-26-21(31-20-12-11-18(38-4)14-22(20)32-26)10-8-6-7-9-17-13-24(17)41-29(37)33-25/h6,10-12,14,17,19,23-25H,7,9,13,15-16H2,1-5H3,(H,33,37)/t8?,17-,19?,23+,24-,25-/m1/s1.
What are the key properties of methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate?
methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,13,14-heptaene-27-carboxylate is sourced from PubChem (CID 118189777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).