(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C29H34FN5O13 — CID 87489493

About (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87489493) has the molecular formula C29H34FN5O13 and a molecular weight of 679.61 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87489493
• Molecular Formula: C29H34FN5O13
• Molecular Weight: 679.61 g/mol
• Exact Mass: 679.21
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1c(F)c(=O)oc2ccccc12)C(C)C
• InChI: InChI=1S/C29H34FN5O13/c1-12(2)23(34-25(43)15(8-9-19(37)38)32-26(44)16(10-20(39)40)31-13(3)36)28(46)33-17(11-21(41)42)27(45)35-24-14-6-4-5-7-18(14)48-29(47)22(24)30/h4-7,12,15-17,23H,8-11H2,1-3H3,(H,31,36)(H,32,44)(H,33,46)(H,34,43)(H,35,45)(H,37,38)(H,39,40)(H,41,42)/t15-,16-,17-,23-/m0/s1
• InChIKey: NWTCCAFOAIUTKD-DSFVOBFGSA-N
• XLogP: -0.70
• TPSA: 287.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.61
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 87489493) is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1c(F)c(=O)oc2ccccc12)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NWTCCAFOAIUTKD-DSFVOBFGSA-N. The full InChI is InChI=1S/C29H34FN5O13/c1-12(2)23(34-25(43)15(8-9-19(37)38)32-26(44)16(10-20(39)40)31-13(3)36)28(46)33-17(11-21(41)42)27(45)35-24-14-6-4-5-7-18(14)48-29(47)22(24)30/h4-7,12,15-17,23H,8-11H2,1-3H3,(H,31,36)(H,32,44)(H,33,46)(H,34,43)(H,35,45)(H,37,38)(H,39,40)(H,41,42)/t15-,16-,17-,23-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 679.61 g/mol, XLogP of -0.70, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87489493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).