methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate

C36H34N4O4 — CID 10745906

About methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate

methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate (PubChem CID 10745906) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate
• PubChem CID: 10745906
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)N1NC(=O)N(C)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)CN(C)C1=O
• InChI: InChI=1S/C36H34N4O4/c1-38-22-27-19-17-25-13-7-9-15-29(25)32(27)33-28(20-18-26-14-8-10-16-30(26)33)23-39(2)36(43)40(37-35(38)42)31(34(41)44-3)21-24-11-5-4-6-12-24/h4-20,31H,21-23H2,1-3H3,(H,37,42)/t31-/m0/s1
• InChIKey: NWGCNHGHYIOOBA-HKBQPEDESA-N
• XLogP: 6.37
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate (CID 10745906) is methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1NC(=O)N(C)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)CN(C)C1=O.

What is the InChIKey of methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate?

The InChIKey is NWGCNHGHYIOOBA-HKBQPEDESA-N. The full InChI is InChI=1S/C36H34N4O4/c1-38-22-27-19-17-25-13-7-9-15-29(25)32(27)33-28(20-18-26-14-8-10-16-30(26)33)23-39(2)36(43)40(37-35(38)42)31(34(41)44-3)21-24-11-5-4-6-12-24/h4-20,31H,21-23H2,1-3H3,(H,37,42)/t31-/m0/s1.

What are the key properties of methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate?

methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate has a molecular weight of 586.69 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(13,18-dimethyl-14,17-dioxo-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,21,23,25,27-decaen-15-yl)-3-phenylpropanoate is sourced from PubChem (CID 10745906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).