2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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

C36H48N4O7 — CID 129057840

About 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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

2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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 (PubChem CID 129057840) has the molecular formula C36H48N4O7 and a molecular weight of 648.80 g/mol. Its IUPAC name is 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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.

Molecular Properties

• Compound Name: 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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
• PubChem CID: 129057840
• Molecular Formula: C36H48N4O7
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.35
• IUPAC Name: 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCC3)NC(=O)O[C@@H]3C[C@H]3CCC/C=C/c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)OCC(C)C
• InChI: InChI=1S/C36H48N4O7/c1-5-25-30-19-40(32(25)35(42)45-20-21(2)3)34(41)31(22-11-9-10-12-22)39-36(43)47-29-17-23(29)13-7-6-8-14-27-33(46-30)38-28-18-24(44-4)15-16-26(28)37-27/h8,14-16,18,21-23,25,29-32H,5-7,9-13,17,19-20H2,1-4H3,(H,39,43)/b14-8+/t23-,25-,29-,30+,31+,32+/m1/s1
• InChIKey: AYZQUXHIFZYGSM-MXHMXABISA-N
• XLogP: 5.69
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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?

The IUPAC name of 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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 129057840) is 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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.

What is the SMILES notation for 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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?

The canonical SMILES for 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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 is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCC3)NC(=O)O[C@@H]3C[C@H]3CCC/C=C/c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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?

The InChIKey is AYZQUXHIFZYGSM-MXHMXABISA-N. The full InChI is InChI=1S/C36H48N4O7/c1-5-25-30-19-40(32(25)35(42)45-20-21(2)3)34(41)31(22-11-9-10-12-22)39-36(43)47-29-17-23(29)13-7-6-8-14-27-33(46-30)38-28-18-24(44-4)15-16-26(28)37-27/h8,14-16,18,21-23,25,29-32H,5-7,9-13,17,19-20H2,1-4H3,(H,39,43)/b14-8+/t23-,25-,29-,30+,31+,32+/m1/s1.

What are the key properties of 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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?

2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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 has a molecular weight of 648.80 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (1R,13E,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-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 is sourced from PubChem (CID 129057840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).