(2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C39H50N8O5 — CID 175575376

About (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175575376) has the molecular formula C39H50N8O5 and a molecular weight of 710.88 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175575376
• Molecular Formula: C39H50N8O5
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.39
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCC5(N6CC[C@H](N(C)C(=O)OC(C)(C)C)C6)CC5)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C39H50N8O5/c1-26-8-6-9-27-10-7-11-32(33(26)27)44-18-14-30-31(24-44)41-35(42-34(30)45-20-21-47(36(48)49)29(22-45)12-17-40)51-25-39(15-16-39)46-19-13-28(23-46)43(5)37(50)52-38(2,3)4/h6-11,28-29H,12-16,18-25H2,1-5H3,(H,48,49)/t28-,29-/m0/s1
• InChIKey: TXKJGZLYQWOMLU-VMPREFPWSA-N
• XLogP: 5.44
• TPSA: 138.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175575376) is (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1cccc2cccc(N3CCc4c(nc(OCC5(N6CC[C@H](N(C)C(=O)OC(C)(C)C)C6)CC5)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is TXKJGZLYQWOMLU-VMPREFPWSA-N. The full InChI is InChI=1S/C39H50N8O5/c1-26-8-6-9-27-10-7-11-32(33(26)27)44-18-14-30-31(24-44)41-35(42-34(30)45-20-21-47(36(48)49)29(22-45)12-17-40)51-25-39(15-16-39)46-19-13-28(23-46)43(5)37(50)52-38(2,3)4/h6-11,28-29H,12-16,18-25H2,1-5H3,(H,48,49)/t28-,29-/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 710.88 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175575376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).