(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

C29H37N5O4 — CID 157014776

About (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (PubChem CID 157014776) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

Molecular Properties

• Compound Name: (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
• PubChem CID: 157014776
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
• SMILES: C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc[nH]4)C3)CN2C1=O
• InChI: InChI=1S/C29H37N5O4/c1-19-28(37)34-17-21-15-22(18-33(16-21)29(38)24-9-6-14-30-24)25(34)10-5-11-26(35)32-23(27(36)31-19)13-12-20-7-3-2-4-8-20/h2-4,6-9,14,19,21-23,25,30H,5,10-13,15-18H2,1H3,(H,31,36)(H,32,35)/t19-,21+,22-,23+,25+/m1/s1
• InChIKey: FMHUQUUEBYZIAY-SYZPNSHSSA-N
• XLogP: 2.11
• TPSA: 114.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

The IUPAC name of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (CID 157014776) is (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

What is the SMILES notation for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

The canonical SMILES for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc[nH]4)C3)CN2C1=O.

What is the InChIKey of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

The InChIKey is FMHUQUUEBYZIAY-SYZPNSHSSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-19-28(37)34-17-21-15-22(18-33(16-21)29(38)24-9-6-14-30-24)25(34)10-5-11-26(35)32-23(27(36)31-19)13-12-20-7-3-2-4-8-20/h2-4,6-9,14,19,21-23,25,30H,5,10-13,15-18H2,1H3,(H,31,36)(H,32,35)/t19-,21+,22-,23+,25+/m1/s1.

What are the key properties of (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?

(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione has a molecular weight of 519.65 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is sourced from PubChem (CID 157014776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).