6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide

C26H26ClN3O5 — CID 145343809

About 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide

6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide (PubChem CID 145343809) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide
• PubChem CID: 145343809
• Molecular Formula: C26H26ClN3O5
• Molecular Weight: 495.96 g/mol
• Exact Mass: 495.16
• IUPAC Name: 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide
• SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1=Cc2cc(Cl)ccc2OC1
• InChI: InChI=1S/C26H26ClN3O5/c27-20-6-7-23-18(12-20)11-19(15-35-23)25(33)30-22(10-16-4-2-1-3-5-16)26(34)29-21(14-31)13-17-8-9-28-24(17)32/h1-7,11-12,14,17,21-22H,8-10,13,15H2,(H,28,32)(H,29,34)(H,30,33)/t17-,21-,22-/m0/s1
• InChIKey: BLUNMHAXHLUNSH-HSQYWUDLSA-N
• XLogP: 2.05
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.96
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide?

The IUPAC name of 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide (CID 145343809) is 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1=Cc2cc(Cl)ccc2OC1.

What is the InChIKey of 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide?

The InChIKey is BLUNMHAXHLUNSH-HSQYWUDLSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c27-20-6-7-23-18(12-20)11-19(15-35-23)25(33)30-22(10-16-4-2-1-3-5-16)26(34)29-21(14-31)13-17-8-9-28-24(17)32/h1-7,11-12,14,17,21-22H,8-10,13,15H2,(H,28,32)(H,29,34)(H,30,33)/t17-,21-,22-/m0/s1.

What are the key properties of 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide?

6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide has a molecular weight of 495.96 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 145343809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).