(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid

C42H75N7O11 — CID 175705973

About (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid

(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid (PubChem CID 175705973) has the molecular formula C42H75N7O11 and a molecular weight of 854.10 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid
• PubChem CID: 175705973
• Molecular Formula: C42H75N7O11
• Molecular Weight: 854.10 g/mol
• Exact Mass: 853.55
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C42H75N7O11/c1-6-7-8-9-10-11-12-13-14-15-16-22-34(51)44-28(4)37(54)46-32(26-35(52)53)39(56)47-31(25-27(2)3)38(55)45-30(20-17-18-23-43)41(58)49-24-19-21-33(49)40(57)48-36(29(5)50)42(59)60/h27-33,36,50H,6-26,43H2,1-5H3,(H,44,51)(H,45,55)(H,46,54)(H,47,56)(H,48,57)(H,52,53)(H,59,60)/t28-,29+,30-,31-,32-,33-,36-/m0/s1
• InChIKey: ASKCFKZOVCEHDL-XQIWFCSISA-N
• XLogP: 2.24
• TPSA: 286.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.10
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid (CID 175705973) is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid?

The InChIKey is ASKCFKZOVCEHDL-XQIWFCSISA-N. The full InChI is InChI=1S/C42H75N7O11/c1-6-7-8-9-10-11-12-13-14-15-16-22-34(51)44-28(4)37(54)46-32(26-35(52)53)39(56)47-31(25-27(2)3)38(55)45-30(20-17-18-23-43)41(58)49-24-19-21-33(49)40(57)48-36(29(5)50)42(59)60/h27-33,36,50H,6-26,43H2,1-5H3,(H,44,51)(H,45,55)(H,46,54)(H,47,56)(H,48,57)(H,52,53)(H,59,60)/t28-,29+,30-,31-,32-,33-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid has a molecular weight of 854.10 g/mol, XLogP of 2.24, 32 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 175705973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).