benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate

C37H34Cl2N4O5 — CID 166506979

About benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate

benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate (PubChem CID 166506979) has the molecular formula C37H34Cl2N4O5 and a molecular weight of 685.61 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
• PubChem CID: 166506979
• Molecular Formula: C37H34Cl2N4O5
• Molecular Weight: 685.61 g/mol
• Exact Mass: 684.19
• IUPAC Name: benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
• SMILES: O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)OCc1ccccc1)N[C@@H]1CCc2ccccc21
• InChI: InChI=1S/C37H34Cl2N4O5/c38-29-19-28-27(17-18-43(35(28)45)21-23-9-3-1-4-10-23)33(39)32(29)34(44)41-31(36(46)48-22-24-11-5-2-6-12-24)20-40-37(47)42-30-16-15-25-13-7-8-14-26(25)30/h1-14,19,30-31H,15-18,20-22H2,(H,41,44)(H2,40,42,47)/t30-,31+/m1/s1
• InChIKey: VVWJUTLWURHHND-JSOSNVBQSA-N
• XLogP: 6.02
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

The IUPAC name of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate (CID 166506979) is benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

The canonical SMILES for benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate is O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)OCc1ccccc1)N[C@@H]1CCc2ccccc21.

What is the InChIKey of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

The InChIKey is VVWJUTLWURHHND-JSOSNVBQSA-N. The full InChI is InChI=1S/C37H34Cl2N4O5/c38-29-19-28-27(17-18-43(35(28)45)21-23-9-3-1-4-10-23)33(39)32(29)34(44)41-31(36(46)48-22-24-11-5-2-6-12-24)20-40-37(47)42-30-16-15-25-13-7-8-14-26(25)30/h1-14,19,30-31H,15-18,20-22H2,(H,41,44)(H2,40,42,47)/t30-,31+/m1/s1.

What are the key properties of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate?

benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate has a molecular weight of 685.61 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate is sourced from PubChem (CID 166506979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).