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]-2-phenylacetamide

C37H41N7O7 — CID 154569391

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]-2-phenylacetamide

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]-2-phenylacetamide (PubChem CID 154569391) has the molecular formula C37H41N7O7 and a molecular weight of 695.78 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]-2-phenylacetamide.

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]-2-phenylacetamide
• PubChem CID: 154569391
• Molecular Formula: C37H41N7O7
• Molecular Weight: 695.78 g/mol
• Exact Mass: 695.31
• 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]-2-phenylacetamide
• SMILES: CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)Cc3ccccc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O
• InChI: InChI=1S/C37H41N7O7/c1-21(2)14-26-32(46)38-22(3)35-43-29(20-50-35)37(49)44-18-25(39-31(45)16-24-12-8-5-9-13-24)17-30(44)34(48)41-27(15-23-10-6-4-7-11-23)36-42-28(19-51-36)33(47)40-26/h4-13,19-22,25-27,30H,14-18H2,1-3H3,(H,38,46)(H,39,45)(H,40,47)(H,41,48)/t22-,25+,26-,27+,30+/m1/s1
• InChIKey: YKZTYWBMXVDZFM-IXQCKEROSA-N
• XLogP: 3.04
• TPSA: 188.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.78
LogP ≤ 5	3.04
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]-2-phenylacetamide?

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]-2-phenylacetamide (CID 154569391) 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]-2-phenylacetamide.

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]-2-phenylacetamide?

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]-2-phenylacetamide is CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)Cc3ccccc3)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]-2-phenylacetamide?

The InChIKey is YKZTYWBMXVDZFM-IXQCKEROSA-N. The full InChI is InChI=1S/C37H41N7O7/c1-21(2)14-26-32(46)38-22(3)35-43-29(20-50-35)37(49)44-18-25(39-31(45)16-24-12-8-5-9-13-24)17-30(44)34(48)41-27(15-23-10-6-4-7-11-23)36-42-28(19-51-36)33(47)40-26/h4-13,19-22,25-27,30H,14-18H2,1-3H3,(H,38,46)(H,39,45)(H,40,47)(H,41,48)/t22-,25+,26-,27+,30+/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]-2-phenylacetamide?

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]-2-phenylacetamide has a molecular weight of 695.78 g/mol, XLogP of 3.04, 7 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]-2-phenylacetamide is sourced from PubChem (CID 154569391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).