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

C31H38N4O7 — CID 144871907

About 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

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 (PubChem CID 144871907) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144871907
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: 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
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC(CCC#Cc3nc4ccc(OC)cc4nc3O2)C1
• InChI: InChI=1S/C31H38N4O7/c1-31(2,3)26-28(36)35-17-21(16-25(35)29(37)40-5)41-27-23(32-22-13-12-19(39-4)15-24(22)33-27)9-7-6-8-18-10-11-20(14-18)42-30(38)34-26/h12-13,15,18,20-21,25-26H,6,8,10-11,14,16-17H2,1-5H3,(H,34,38)/t18?,20-,21-,25+,26-/m1/s1
• InChIKey: PFIJNVFTWYNLRM-PVFQINDKSA-N
• XLogP: 3.61
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC(CCC#Cc3nc4ccc(OC)cc4nc3O2)C1.

What is the InChIKey of 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?

The InChIKey is PFIJNVFTWYNLRM-PVFQINDKSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-31(2,3)26-28(36)35-17-21(16-25(35)29(37)40-5)41-27-23(32-22-13-12-19(39-4)15-24(22)33-27)9-7-6-8-18-10-11-20(14-18)42-30(38)34-26/h12-13,15,18,20-21,25-26H,6,8,10-11,14,16-17H2,1-5H3,(H,34,38)/t18?,20-,21-,25+,26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 578.67 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144871907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).