(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C51H74N10O12S — CID 175903827

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175903827) has the molecular formula C51H74N10O12S and a molecular weight of 1051.28 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175903827
• Molecular Formula: C51H74N10O12S
• Molecular Weight: 1051.28 g/mol
• Exact Mass: 1050.52
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C51H74N10O12S/c1-28(2)22-35(43(64)59-40(27-74)51(72)73)54-44(65)36(24-30-11-15-32(62)16-12-30)55-46(67)39(26-52)58-48(69)42-10-7-21-61(42)50(71)38(23-29(3)4)57-45(66)37(25-31-13-17-33(63)18-14-31)56-47(68)41-9-6-20-60(41)49(70)34-8-5-19-53-34/h11-18,28-29,34-42,53,62-63,74H,5-10,19-27,52H2,1-4H3,(H,54,65)(H,55,67)(H,56,68)(H,57,66)(H,58,69)(H,59,64)(H,72,73)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: TVNONIYRGXCMHD-UTALAWHWSA-N
• XLogP: -0.41
• TPSA: 331.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.28
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 175903827) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is TVNONIYRGXCMHD-UTALAWHWSA-N. The full InChI is InChI=1S/C51H74N10O12S/c1-28(2)22-35(43(64)59-40(27-74)51(72)73)54-44(65)36(24-30-11-15-32(62)16-12-30)55-46(67)39(26-52)58-48(69)42-10-7-21-61(42)50(71)38(23-29(3)4)57-45(66)37(25-31-13-17-33(63)18-14-31)56-47(68)41-9-6-20-60(41)49(70)34-8-5-19-53-34/h11-18,28-29,34-42,53,62-63,74H,5-10,19-27,52H2,1-4H3,(H,54,65)(H,55,67)(H,56,68)(H,57,66)(H,58,69)(H,59,64)(H,72,73)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1051.28 g/mol, XLogP of -0.41, 25 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175903827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).