diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate

C32H44N6O9 — CID 135506941

About diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate

diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate (PubChem CID 135506941) has the molecular formula C32H44N6O9 and a molecular weight of 658.72 g/mol. Its IUPAC name is diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
• PubChem CID: 135506941
• Molecular Formula: C32H44N6O9
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.31
• IUPAC Name: diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
• SMILES: CCOC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH]C(=O)c1ccc(CCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C32H44N6O9/c1-4-45-26(40)16-14-23(30(43)46-5-2)35-25(39)15-13-24(31(44)47-6-3)36-28(41)21-11-9-19(10-12-21)7-8-20-17-22-27(34-18-20)37-32(33)38-29(22)42/h9-12,20,23-24H,4-8,13-18H2,1-3H3,(H,35,39)(H,36,41)(H4,33,34,37,38,42)/t20?,23-,24-/m0/s1/i35+1,36+1
• InChIKey: AWJWMISIEUUXEN-XXEJNYOWSA-N
• XLogP: 1.40
• TPSA: 220.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate (CID 135506941) is diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate is CCOC(=O)CC[C@H]([15NH]C(=O)CC[C@H]([15NH]C(=O)c1ccc(CCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate?

The InChIKey is AWJWMISIEUUXEN-XXEJNYOWSA-N. The full InChI is InChI=1S/C32H44N6O9/c1-4-45-26(40)16-14-23(30(43)46-5-2)35-25(39)15-13-24(31(44)47-6-3)36-28(41)21-11-9-19(10-12-21)7-8-20-17-22-27(34-18-20)37-32(33)38-29(22)42/h9-12,20,23-24H,4-8,13-18H2,1-3H3,(H,35,39)(H,36,41)(H4,33,34,37,38,42)/t20?,23-,24-/m0/s1/i35+1,36+1.

What are the key properties of diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate?

diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate has a molecular weight of 658.72 g/mol, XLogP of 1.40, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate is sourced from PubChem (CID 135506941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).