N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide

C36H39N7O7 — CID 154570039

About N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide

N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide (PubChem CID 154570039) has the molecular formula C36H39N7O7 and a molecular weight of 681.75 g/mol. Its IUPAC name is N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide
• PubChem CID: 154570039
• Molecular Formula: C36H39N7O7
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.29
• IUPAC Name: N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide
• SMILES: CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O
• InChI: InChI=1S/C36H39N7O7/c1-20(2)14-25-31(45)37-21(3)34-42-28(19-49-34)36(48)43-17-24(38-30(44)23-12-8-5-9-13-23)16-29(43)33(47)40-26(15-22-10-6-4-7-11-22)35-41-27(18-50-35)32(46)39-25/h4-13,18-21,24-26,29H,14-17H2,1-3H3,(H,37,45)(H,38,44)(H,39,46)(H,40,47)/t21-,24+,25-,26+,29+/m1/s1
• InChIKey: QLZRCRGLXFHQMT-UPXLIFQWSA-N
• XLogP: 3.11
• TPSA: 188.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide?

The IUPAC name of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide (CID 154570039) is N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide.

What is the SMILES notation for N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide?

The canonical SMILES for N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide is CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O.

What is the InChIKey of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide?

The InChIKey is QLZRCRGLXFHQMT-UPXLIFQWSA-N. The full InChI is InChI=1S/C36H39N7O7/c1-20(2)14-25-31(45)37-21(3)34-42-28(19-49-34)36(48)43-17-24(38-30(44)23-12-8-5-9-13-23)16-29(43)33(47)40-26(15-22-10-6-4-7-11-22)35-41-27(18-50-35)32(46)39-25/h4-13,18-21,24-26,29H,14-17H2,1-3H3,(H,37,45)(H,38,44)(H,39,46)(H,40,47)/t21-,24+,25-,26+,29+/m1/s1.

What are the key properties of N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide?

N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide has a molecular weight of 681.75 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide is sourced from PubChem (CID 154570039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).