methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

C25H33N3O5 — CID 161155320

About methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (PubChem CID 161155320) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
• PubChem CID: 161155320
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@H](CC1CC1)NCc1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C25H33N3O5/c1-32-23-8-4-6-19-18(23)13-17(27-19)14-26-20(11-15-9-10-15)24(30)28-21(25(31)33-2)12-16-5-3-7-22(16)29/h4,6,8,13,15-16,20-21,26-27H,3,5,7,9-12,14H2,1-2H3,(H,28,30)/t16-,20-,21-/m0/s1
• InChIKey: VOGFYCYHRFOBAM-NDXORKPFSA-N
• XLogP: 2.85
• TPSA: 109.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (CID 161155320) is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@H](CC1CC1)NCc1cc2c(OC)cccc2[nH]1.

What is the InChIKey of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

The InChIKey is VOGFYCYHRFOBAM-NDXORKPFSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-32-23-8-4-6-19-18(23)13-17(27-19)14-26-20(11-15-9-10-15)24(30)28-21(25(31)33-2)12-16-5-3-7-22(16)29/h4,6,8,13,15-16,20-21,26-27H,3,5,7,9-12,14H2,1-2H3,(H,28,30)/t16-,20-,21-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate has a molecular weight of 455.56 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is sourced from PubChem (CID 161155320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).