methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate

C26H38N4O7 — CID 169421168

About methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate

methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate (PubChem CID 169421168) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate
• PubChem CID: 169421168
• Molecular Formula: C26H38N4O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.27
• IUPAC Name: methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate
• SMILES: COC(=O)CCCC(=O)N1CC(=O)NCCCc2cc(ccc2C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C1
• InChI: InChI=1S/C26H38N4O7/c1-16-10-11-20-13-19(16)7-6-12-27-21(32)15-30(22(33)8-5-9-23(34)37-4)14-17(2)28-26(36)24(18(3)31)29-25(20)35/h10-11,13,17-18,24,31H,5-9,12,14-15H2,1-4H3,(H,27,32)(H,28,36)(H,29,35)/t17-,18-,24+/m1/s1
• InChIKey: ZYIVAUBOCJHSFV-GGUMNFRJSA-N
• XLogP: 0.21
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate?

The IUPAC name of methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate (CID 169421168) is methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate?

The canonical SMILES for methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CC(=O)NCCCc2cc(ccc2C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C1.

What is the InChIKey of methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate?

The InChIKey is ZYIVAUBOCJHSFV-GGUMNFRJSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-16-10-11-20-13-19(16)7-6-12-27-21(32)15-30(22(33)8-5-9-23(34)37-4)14-17(2)28-26(36)24(18(3)31)29-25(20)35/h10-11,13,17-18,24,31H,5-9,12,14-15H2,1-4H3,(H,27,32)(H,28,36)(H,29,35)/t17-,18-,24+/m1/s1.

What are the key properties of methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate?

methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate has a molecular weight of 518.61 g/mol, XLogP of 0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate is sourced from PubChem (CID 169421168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).