(4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C41H54N6O13 — CID 121493950

About (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 121493950) has the molecular formula C41H54N6O13 and a molecular weight of 838.91 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 121493950
• Molecular Formula: C41H54N6O13
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.37
• IUPAC Name: (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC1c2ccccc2-c2ccccc21)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C41H54N6O13/c1-20(2)34(41(59)60)46-38(56)30(16-19-33(52)53)45-40(58)35(23(5)48)47-39(57)29(15-18-32(50)51)44-37(55)22(4)43-36(54)21(3)42-31(49)17-14-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-13,20-23,28-30,34-35,48H,14-19H2,1-5H3,(H,42,49)(H,43,54)(H,44,55)(H,45,58)(H,46,56)(H,47,57)(H,50,51)(H,52,53)(H,59,60)/t21-,22-,23+,29-,30-,34-,35-/m0/s1
• InChIKey: RYTVYVHIVZDFLY-IHJBNITDSA-N
• XLogP: 0.38
• TPSA: 306.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 121493950) is (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC1c2ccccc2-c2ccccc21)[C@@H](C)O)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RYTVYVHIVZDFLY-IHJBNITDSA-N. The full InChI is InChI=1S/C41H54N6O13/c1-20(2)34(41(59)60)46-38(56)30(16-19-33(52)53)45-40(58)35(23(5)48)47-39(57)29(15-18-32(50)51)44-37(55)22(4)43-36(54)21(3)42-31(49)17-14-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-13,20-23,28-30,34-35,48H,14-19H2,1-5H3,(H,42,49)(H,43,54)(H,44,55)(H,45,58)(H,46,56)(H,47,57)(H,50,51)(H,52,53)(H,59,60)/t21-,22-,23+,29-,30-,34-,35-/m0/s1.

What are the key properties of (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 838.91 g/mol, XLogP of 0.38, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121493950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).