(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid

C23H36BN5O12 — CID 59103574

About (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid

(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid (PubChem CID 59103574) has the molecular formula C23H36BN5O12 and a molecular weight of 585.38 g/mol. Its IUPAC name is (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
• PubChem CID: 59103574
• Molecular Formula: C23H36BN5O12
• Molecular Weight: 585.38 g/mol
• Exact Mass: 585.25
• IUPAC Name: (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
• SMILES: CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)NC(CO)(CO)CO)C(=O)O
• InChI: InChI=1S/C23H36BN5O12/c1-25-18(22(36)37)4-2-3-7-26-19(33)6-5-17(21(35)28-23(11-30,12-31)13-32)27-20(34)14-8-15(24(38)39)10-16(9-14)29(40)41/h8-10,17-18,25,30-32,38-39H,2-7,11-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,36,37)/t17-,18-/m0/s1
• InChIKey: WXSXQXMTLYPQNR-ROUUACIJSA-N
• XLogP: -4.06
• TPSA: 280.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.38
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?

The IUPAC name of (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid (CID 59103574) is (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)NC(CO)(CO)CO)C(=O)O.

What is the InChIKey of (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?

The InChIKey is WXSXQXMTLYPQNR-ROUUACIJSA-N. The full InChI is InChI=1S/C23H36BN5O12/c1-25-18(22(36)37)4-2-3-7-26-19(33)6-5-17(21(35)28-23(11-30,12-31)13-32)27-20(34)14-8-15(24(38)39)10-16(9-14)29(40)41/h8-10,17-18,25,30-32,38-39H,2-7,11-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,36,37)/t17-,18-/m0/s1.

What are the key properties of (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?

(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid has a molecular weight of 585.38 g/mol, XLogP of -4.06, 19 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 59103574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).