1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide

C35H53N7O8 — CID 91583305

About 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide

1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide (PubChem CID 91583305) has the molecular formula C35H53N7O8 and a molecular weight of 699.85 g/mol. Its IUPAC name is 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide
• PubChem CID: 91583305
• Molecular Formula: C35H53N7O8
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.40
• IUPAC Name: 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CC(OCCCCc2ccccc2)CC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NCC(C)O
• InChI: InChI=1S/C35H53N7O8/c1-22(2)14-28(33(47)39-29(15-26-18-36-21-38-26)34(48)41-30(20-43)32(46)37-17-23(3)44)40-35(49)31-16-27(19-42(31)24(4)45)50-13-9-8-12-25-10-6-5-7-11-25/h5-7,10-11,18,21-23,27-31,43-44H,8-9,12-17,19-20H2,1-4H3,(H,36,38)(H,37,46)(H,39,47)(H,40,49)(H,41,48)
• InChIKey: LZEWPHMPUVOJNS-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 215.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide?

The IUPAC name of 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide (CID 91583305) is 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide is CC(=O)N1CC(OCCCCc2ccccc2)CC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NCC(C)O.

What is the InChIKey of 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide?

The InChIKey is LZEWPHMPUVOJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O8/c1-22(2)14-28(33(47)39-29(15-26-18-36-21-38-26)34(48)41-30(20-43)32(46)37-17-23(3)44)40-35(49)31-16-27(19-42(31)24(4)45)50-13-9-8-12-25-10-6-5-7-11-25/h5-7,10-11,18,21-23,27-31,43-44H,8-9,12-17,19-20H2,1-4H3,(H,36,38)(H,37,46)(H,39,47)(H,40,49)(H,41,48).

What are the key properties of 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide?

1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide has a molecular weight of 699.85 g/mol, XLogP of -0.03, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[1-[[1-[[3-hydroxy-1-(2-hydroxypropylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylbutoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91583305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).