(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C45H74N10O11 — CID 25206653

About (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 25206653) has the molecular formula C45H74N10O11 and a molecular weight of 931.15 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 25206653
• Molecular Formula: C45H74N10O11
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.55
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C45H74N10O11/c1-9-26(6)36(44(64)55-21-15-19-32(55)41(61)54-37(28(8)56)43(63)53-35(25(4)5)45(65)66)51-33(57)23-48-38(58)27(7)49-40(60)31(22-29-16-11-10-12-17-29)50-42(62)34(24(2)3)52-39(59)30(47)18-13-14-20-46/h10-12,16-17,24-28,30-32,34-37,56H,9,13-15,18-23,46-47H2,1-8H3,(H,48,58)(H,49,60)(H,50,62)(H,51,57)(H,52,59)(H,53,63)(H,54,61)(H,65,66)/t26-,27-,28+,30-,31-,32-,34-,35-,36-,37-/m0/s1
• InChIKey: PUYGURKYRZWSBE-DJGAPLCUSA-N
• XLogP: -1.46
• TPSA: 333.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 25206653) is (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is PUYGURKYRZWSBE-DJGAPLCUSA-N. The full InChI is InChI=1S/C45H74N10O11/c1-9-26(6)36(44(64)55-21-15-19-32(55)41(61)54-37(28(8)56)43(63)53-35(25(4)5)45(65)66)51-33(57)23-48-38(58)27(7)49-40(60)31(22-29-16-11-10-12-17-29)50-42(62)34(24(2)3)52-39(59)30(47)18-13-14-20-46/h10-12,16-17,24-28,30-32,34-37,56H,9,13-15,18-23,46-47H2,1-8H3,(H,48,58)(H,49,60)(H,50,62)(H,51,57)(H,52,59)(H,53,63)(H,54,61)(H,65,66)/t26-,27-,28+,30-,31-,32-,34-,35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 931.15 g/mol, XLogP of -1.46, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 25206653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).