[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium

C33H47N4O5+ — CID 44629592

About [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium (PubChem CID 44629592) has the molecular formula C33H47N4O5+ and a molecular weight of 579.76 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium
• PubChem CID: 44629592
• Molecular Formula: C33H47N4O5+
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.35
• IUPAC Name: [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium
• SMILES: CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H46N4O5/c1-3-17-42-28-20-25(19-27(21-28)37-16-10-15-31(37)39)33(41)36-29(18-24-11-6-4-7-12-24)30(38)22-34-23(2)32(40)35-26-13-8-5-9-14-26/h4,6-7,11-12,19-21,23,26,29-30,34,38H,3,5,8-10,13-18,22H2,1-2H3,(H,35,40)(H,36,41)/p+1/t23-,29-,30+/m0/s1
• InChIKey: NFJZOPIVPQPDRI-KEPSJGTLSA-O
• XLogP: 2.70
• TPSA: 124.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium?

The IUPAC name of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium (CID 44629592) is [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium.

What is the SMILES notation for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium?

The canonical SMILES for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium is CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1.

What is the InChIKey of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium?

The InChIKey is NFJZOPIVPQPDRI-KEPSJGTLSA-O. The full InChI is InChI=1S/C33H46N4O5/c1-3-17-42-28-20-25(19-27(21-28)37-16-10-15-31(37)39)33(41)36-29(18-24-11-6-4-7-12-24)30(38)22-34-23(2)32(40)35-26-13-8-5-9-14-26/h4,6-7,11-12,19-21,23,26,29-30,34,38H,3,5,8-10,13-18,22H2,1-2H3,(H,35,40)(H,36,41)/p+1/t23-,29-,30+/m0/s1.

What are the key properties of [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium?

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium has a molecular weight of 579.76 g/mol, XLogP of 2.70, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium is sourced from PubChem (CID 44629592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).