(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C43H74N12O12 — CID 146616412

About (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 146616412) has the molecular formula C43H74N12O12 and a molecular weight of 951.14 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 146616412
• Molecular Formula: C43H74N12O12
• Molecular Weight: 951.14 g/mol
• Exact Mass: 950.55
• IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1C[C@@H](C)CN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C43H74N12O12/c1-23(2)16-30(54-40(63)27(12-13-33(45)56)51-34(57)20-47-38(61)29-18-25(5)19-46-29)39(62)48-21-35(58)52-31(17-24(3)4)41(64)50-26(6)37(60)49-22-36(59)55-15-9-11-32(55)42(65)53-28(43(66)67)10-7-8-14-44/h23-32,46H,7-22,44H2,1-6H3,(H2,45,56)(H,47,61)(H,48,62)(H,49,60)(H,50,64)(H,51,57)(H,52,58)(H,53,65)(H,54,63)(H,66,67)/t25-,26+,27+,28+,29+,30+,31+,32+/m1/s1
• InChIKey: YOMKSFPLPPRYOW-WQRFCBONSA-N
• XLogP: -3.66
• TPSA: 371.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.14
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 146616412) is (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1C[C@@H](C)CN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is YOMKSFPLPPRYOW-WQRFCBONSA-N. The full InChI is InChI=1S/C43H74N12O12/c1-23(2)16-30(54-40(63)27(12-13-33(45)56)51-34(57)20-47-38(61)29-18-25(5)19-46-29)39(62)48-21-35(58)52-31(17-24(3)4)41(64)50-26(6)37(60)49-22-36(59)55-15-9-11-32(55)42(65)53-28(43(66)67)10-7-8-14-44/h23-32,46H,7-22,44H2,1-6H3,(H2,45,56)(H,47,61)(H,48,62)(H,49,60)(H,50,64)(H,51,57)(H,52,58)(H,53,65)(H,54,63)(H,66,67)/t25-,26+,27+,28+,29+,30+,31+,32+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 951.14 g/mol, XLogP of -3.66, 29 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 146616412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).