(4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid

C25H31N5O11 — CID 148540753

About (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid (PubChem CID 148540753) has the molecular formula C25H31N5O11 and a molecular weight of 577.55 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid
• PubChem CID: 148540753
• Molecular Formula: C25H31N5O11
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.20
• IUPAC Name: (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O
• InChI: InChI=1S/C25H31N5O11/c1-14(33)26-16(6-7-22(36)37)24(40)28-17-8-9-29(21(35)13-32)18-4-2-3-5-19(18)30(25(17)41)11-20(34)27-15(12-31)10-23(38)39/h2-5,12,15-17,32H,6-11,13H2,1H3,(H,26,33)(H,27,34)(H,28,40)(H,36,37)(H,38,39)/t15-,16-,17-/m0/s1
• InChIKey: MSCQNKDRPDGQIU-ULQDDVLXSA-N
• XLogP: -2.24
• TPSA: 239.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid (CID 148540753) is (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H](C=O)CC(=O)O)C1=O.

What is the InChIKey of (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid?

The InChIKey is MSCQNKDRPDGQIU-ULQDDVLXSA-N. The full InChI is InChI=1S/C25H31N5O11/c1-14(33)26-16(6-7-22(36)37)24(40)28-17-8-9-29(21(35)13-32)18-4-2-3-5-19(18)30(25(17)41)11-20(34)27-15(12-31)10-23(38)39/h2-5,12,15-17,32H,6-11,13H2,1H3,(H,26,33)(H,27,34)(H,28,40)(H,36,37)(H,38,39)/t15-,16-,17-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 577.55 g/mol, XLogP of -2.24, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(4S)-6-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-5-oxo-3,4-dihydro-2H-1,6-benzodiazocin-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 148540753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).