(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C40H51N6O8+ — CID 73350134

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 73350134) has the molecular formula C40H51N6O8+ and a molecular weight of 743.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 73350134
• Molecular Formula: C40H51N6O8+
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.38
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)N1CCC[C@H]1C(=O)c1ccc[n+](C)c1)C(=O)O
• InChI: InChI=1S/C40H50N6O8/c1-25(2)20-32(40(53)54)44-38(51)31(21-27-10-6-5-7-11-27)43-35(48)23-41-37(50)26(3)42-39(52)34(22-28-14-16-30(47)17-15-28)46-19-9-13-33(46)36(49)29-12-8-18-45(4)24-29/h5-8,10-12,14-18,24-26,31-34H,9,13,19-23H2,1-4H3,(H5-,41,42,43,44,47,48,50,51,52,53,54)/p+1/t26-,31-,32-,33-,34-/m0/s1
• InChIKey: MWDFWOBDTDVXTP-NQBDWGITSA-O
• XLogP: 1.44
• TPSA: 198.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 73350134) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)N1CCC[C@H]1C(=O)c1ccc[n+](C)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is MWDFWOBDTDVXTP-NQBDWGITSA-O. The full InChI is InChI=1S/C40H50N6O8/c1-25(2)20-32(40(53)54)44-38(51)31(21-27-10-6-5-7-11-27)43-35(48)23-41-37(50)26(3)42-39(52)34(22-28-14-16-30(47)17-15-28)46-19-9-13-33(46)36(49)29-12-8-18-45(4)24-29/h5-8,10-12,14-18,24-26,31-34H,9,13,19-23H2,1-4H3,(H5-,41,42,43,44,47,48,50,51,52,53,54)/p+1/t26-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 743.88 g/mol, XLogP of 1.44, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-2-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidin-1-yl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 73350134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).