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

C32H40N4O6 — CID 118034341

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)CC[C@@H]1C[C@H]1CCCC#Cc1nc3ccc(OC)cc3nc1O2
InChIInChI=1S/C32H40N4O6/c1-32(2,3)28-30(38)36-18-22(17-26(36)31(39)41-5)42-29-24(33-23-13-12-21(40-4)16-25(23)34-29)10-8-6-7-9-19-15-20(19)11-14-27(37)35-28/h12-13,16,19-20,22,26,28H,6-7,9,11,14-15,17-18H2,1-5H3,(H,35,37)/t19-,20-,22?,26+,28-/m1/s1
InChIKeyMZSVNRIHWKCIRT-YVJACFDBSA-N
MW576.69 g/mol
LogP3.64
Rot. Bonds2

About 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

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 (PubChem CID 118034341) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118034341
Molecular FormulaC32H40N4O6
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)CC[C@@H]1C[C@H]1CCCC#Cc1nc3ccc(OC)cc3nc1O2
InChIInChI=1S/C32H40N4O6/c1-32(2,3)28-30(38)36-18-22(17-26(36)31(39)41-5)42-29-24(33-23-13-12-21(40-4)16-25(23)34-29)10-8-6-7-9-19-15-20(19)11-14-27(37)35-28/h12-13,16,19-20,22,26,28H,6-7,9,11,14-15,17-18H2,1-5H3,(H,35,37)/t19-,20-,22?,26+,28-/m1/s1
InChIKeyMZSVNRIHWKCIRT-YVJACFDBSA-N
XLogP3.64
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)CC[C@@H]1C[C@H]1CCCC#Cc1nc3ccc(OC)cc3nc1O2.
What is the InChIKey of 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?
The InChIKey is MZSVNRIHWKCIRT-YVJACFDBSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-32(2,3)28-30(38)36-18-22(17-26(36)31(39)41-5)42-29-24(33-23-13-12-21(40-4)16-25(23)34-29)10-8-6-7-9-19-15-20(19)11-14-27(37)35-28/h12-13,16,19-20,22,26,28H,6-7,9,11,14-15,17-18H2,1-5H3,(H,35,37)/t19-,20-,22?,26+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.69 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118034341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).