(6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

C38H45N7O6 — CID 131899921

About (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

(6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131899921) has the molecular formula C38H45N7O6 and a molecular weight of 695.82 g/mol. Its IUPAC name is (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

Molecular Properties

• Compound Name: (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• PubChem CID: 131899921
• Molecular Formula: C38H45N7O6
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.34
• IUPAC Name: (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• SMILES: Cc1nc(CCNC(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)nc2c1CCC2
• InChI: InChI=1S/C38H45N7O6/c1-23-28-10-6-11-29(28)42-33(40-23)17-18-39-36(48)30-20-26-13-15-27(16-14-26)51-22-34(46)43-31(21-25-8-4-3-5-9-25)38(50)45-19-7-12-32(45)37(49)41-24(2)35(47)44-30/h3-5,8-9,13-16,24,30-32H,6-7,10-12,17-22H2,1-2H3,(H,39,48)(H,41,49)(H,43,46)(H,44,47)/t24-,30-,31+,32+/m0/s1
• InChIKey: XRQOECIMOGXLPD-RSRGSJRXSA-N
• XLogP: 1.28
• TPSA: 171.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The IUPAC name of (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131899921) is (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

What is the SMILES notation for (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The canonical SMILES for (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is Cc1nc(CCNC(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)nc2c1CCC2.

What is the InChIKey of (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The InChIKey is XRQOECIMOGXLPD-RSRGSJRXSA-N. The full InChI is InChI=1S/C38H45N7O6/c1-23-28-10-6-11-29(28)42-33(40-23)17-18-39-36(48)30-20-26-13-15-27(16-14-26)51-22-34(46)43-31(21-25-8-4-3-5-9-25)38(50)45-19-7-12-32(45)37(49)41-24(2)35(47)44-30/h3-5,8-9,13-16,24,30-32H,6-7,10-12,17-22H2,1-2H3,(H,39,48)(H,41,49)(H,43,46)(H,44,47)/t24-,30-,31+,32+/m0/s1.

What are the key properties of (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

(6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide has a molecular weight of 695.82 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,12R,15S,18S)-6-benzyl-15-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is sourced from PubChem (CID 131899921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).