(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C49H70N8O11 — CID 10418399

About (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10418399) has the molecular formula C49H70N8O11 and a molecular weight of 947.14 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10418399
• Molecular Formula: C49H70N8O11
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.52
• IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(OCC=C(C)C)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C49H70N8O11/c1-7-30(6)42(46(63)54-38(27-41(51)59)48(65)57-22-9-11-40(57)49(66)67)55-45(62)39-10-8-21-56(39)47(64)37(26-32-12-16-33(58)17-13-32)53-44(61)36(24-29(4)5)52-43(60)35(50)25-31-14-18-34(19-15-31)68-23-20-28(2)3/h12-20,29-30,35-40,42,58H,7-11,21-27,50H2,1-6H3,(H2,51,59)(H,52,60)(H,53,61)(H,54,63)(H,55,62)(H,66,67)/t30-,35-,36-,37-,38-,39-,40-,42-/m0/s1
• InChIKey: LSJFGQVWVBTGNK-XANOLGTJSA-N
• XLogP: 1.82
• TPSA: 292.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 10418399) is (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(OCC=C(C)C)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LSJFGQVWVBTGNK-XANOLGTJSA-N. The full InChI is InChI=1S/C49H70N8O11/c1-7-30(6)42(46(63)54-38(27-41(51)59)48(65)57-22-9-11-40(57)49(66)67)55-45(62)39-10-8-21-56(39)47(64)37(26-32-12-16-33(58)17-13-32)53-44(61)36(24-29(4)5)52-43(60)35(50)25-31-14-18-34(19-15-31)68-23-20-28(2)3/h12-20,29-30,35-40,42,58H,7-11,21-27,50H2,1-6H3,(H2,51,59)(H,52,60)(H,53,61)(H,54,63)(H,55,62)(H,66,67)/t30-,35-,36-,37-,38-,39-,40-,42-/m0/s1.

What are the key properties of (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 947.14 g/mol, XLogP of 1.82, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10418399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).