(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

C57H101N13O15 — CID 11499127

About (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 11499127) has the molecular formula C57H101N13O15 and a molecular weight of 1208.51 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 11499127
• Molecular Formula: C57H101N13O15
• Molecular Weight: 1208.51 g/mol
• Exact Mass: 1207.75
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C57H101N13O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-27-44(74)62-35(4)48(76)67-46(37(6)72)53(81)61-32-45(75)63-36(5)54(82)69-29-22-25-42(69)51(79)64-39(24-21-28-60-57(58)59)49(77)65-40(31-34(2)3)55(83)70-30-23-26-43(70)52(80)66-41(33-71)50(78)68-47(38(7)73)56(84)85/h34-43,46-47,71-73H,8-33H2,1-7H3,(H,61,81)(H,62,74)(H,63,75)(H,64,79)(H,65,77)(H,66,80)(H,67,76)(H,68,78)(H,84,85)(H4,58,59,60)/t35-,36-,37+,38+,39-,40-,41-,42-,43-,46-,47-/m0/s1
• InChIKey: OAKGEVMRMYFUNE-WFHMOCKASA-N
• XLogP: -1.06
• TPSA: 435.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.51
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid (CID 11499127) is (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is OAKGEVMRMYFUNE-WFHMOCKASA-N. The full InChI is InChI=1S/C57H101N13O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-27-44(74)62-35(4)48(76)67-46(37(6)72)53(81)61-32-45(75)63-36(5)54(82)69-29-22-25-42(69)51(79)64-39(24-21-28-60-57(58)59)49(77)65-40(31-34(2)3)55(83)70-30-23-26-43(70)52(80)66-41(33-71)50(78)68-47(38(7)73)56(84)85/h34-43,46-47,71-73H,8-33H2,1-7H3,(H,61,81)(H,62,74)(H,63,75)(H,64,79)(H,65,77)(H,66,80)(H,67,76)(H,68,78)(H,84,85)(H4,58,59,60)/t35-,36-,37+,38+,39-,40-,41-,42-,43-,46-,47-/m0/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1208.51 g/mol, XLogP of -1.06, 41 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 11499127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).