(2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C41H54N10O11 — CID 134824596

About (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 134824596) has the molecular formula C41H54N10O11 and a molecular weight of 862.94 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 134824596
• Molecular Formula: C41H54N10O11
• Molecular Weight: 862.94 g/mol
• Exact Mass: 862.40
• IUPAC Name: (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)O
• InChI: InChI=1S/C41H54N10O11/c1-24(2)19-30(46-39(55)33-12-7-17-48(33)32-15-14-26(50(59)60)21-35(32)51(61)62)37(53)44-23-36(52)49-18-8-13-34(49)40(56)47-31(20-25-22-43-28-10-4-3-9-27(25)28)38(54)45-29(41(57)58)11-5-6-16-42/h3-4,9-10,14-15,21-22,24,29-31,33-34,43H,5-8,11-13,16-20,23,42H2,1-2H3,(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,57,58)/t29-,30+,31+,33+,34+/m1/s1
• InChIKey: RDXLTXJJEUZOEX-AZTHASGVSA-N
• XLogP: 2.02
• TPSA: 305.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.94
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 134824596) is (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)O.

What is the InChIKey of (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is RDXLTXJJEUZOEX-AZTHASGVSA-N. The full InChI is InChI=1S/C41H54N10O11/c1-24(2)19-30(46-39(55)33-12-7-17-48(33)32-15-14-26(50(59)60)21-35(32)51(61)62)37(53)44-23-36(52)49-18-8-13-34(49)40(56)47-31(20-25-22-43-28-10-4-3-9-27(25)28)38(54)45-29(41(57)58)11-5-6-16-42/h3-4,9-10,14-15,21-22,24,29-31,33-34,43H,5-8,11-13,16-20,23,42H2,1-2H3,(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,57,58)/t29-,30+,31+,33+,34+/m1/s1.

What are the key properties of (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

(2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 862.94 g/mol, XLogP of 2.02, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 134824596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).