(2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

C28H43N3O11 — CID 122605067

About (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 122605067) has the molecular formula C28H43N3O11 and a molecular weight of 597.66 g/mol. Its IUPAC name is (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 122605067
• Molecular Formula: C28H43N3O11
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.29
• IUPAC Name: (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H43N3O11/c1-18-23(34)24(35)25(36)27(42-18)40-16-15-30-22(33)13-6-5-12-21(32)29-14-8-7-11-20(26(37)38)31-28(39)41-17-19-9-3-2-4-10-19/h2-4,9-10,18,20,23-25,27,34-36H,5-8,11-17H2,1H3,(H,29,32)(H,30,33)(H,31,39)(H,37,38)/t18-,20-,23+,24+,25-,27+/m0/s1
• InChIKey: IURRZONAPYHBCR-JCSOMJFUSA-N
• XLogP: 0.17
• TPSA: 212.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
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 (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 122605067) is (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is C[C@@H]1O[C@@H](OCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?

The InChIKey is IURRZONAPYHBCR-JCSOMJFUSA-N. The full InChI is InChI=1S/C28H43N3O11/c1-18-23(34)24(35)25(36)27(42-18)40-16-15-30-22(33)13-6-5-12-21(32)29-14-8-7-11-20(26(37)38)31-28(39)41-17-19-9-3-2-4-10-19/h2-4,9-10,18,20,23-25,27,34-36H,5-8,11-17H2,1H3,(H,29,32)(H,30,33)(H,31,39)(H,37,38)/t18-,20-,23+,24+,25-,27+/m0/s1.

What are the key properties of (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?

(2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 597.66 g/mol, XLogP of 0.17, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 122605067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).