benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C52H82N4O11 — CID 21309351

About benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 21309351) has the molecular formula C52H82N4O11 and a molecular weight of 939.24 g/mol. Its IUPAC name is benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 21309351
• Molecular Formula: C52H82N4O11
• Molecular Weight: 939.24 g/mol
• Exact Mass: 938.60
• IUPAC Name: benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
• SMILES: CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C52H82N4O11/c1-4-6-8-10-12-14-16-18-20-28-34-56(44(58)33-27-19-17-15-13-11-9-7-5-2)51-46(48(61)47(60)43(36-57)67-51)55-49(62)39(3)53-50(63)42(35-45(59)65-37-40-29-23-21-24-30-40)54-52(64)66-38-41-31-25-22-26-32-41/h21-26,29-32,39,42-43,46-48,51,57,60-61H,4-20,27-28,33-38H2,1-3H3,(H,53,63)(H,54,64)(H,55,62)/t39-,42+,43-,46-,47-,48-,51-/m1/s1
• InChIKey: VICXWFFTRLPBPG-DJNJQUNPSA-N
• XLogP: 7.51
• TPSA: 213.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.24
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 21309351) is benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is VICXWFFTRLPBPG-DJNJQUNPSA-N. The full InChI is InChI=1S/C52H82N4O11/c1-4-6-8-10-12-14-16-18-20-28-34-56(44(58)33-27-19-17-15-13-11-9-7-5-2)51-46(48(61)47(60)43(36-57)67-51)55-49(62)39(3)53-50(63)42(35-45(59)65-37-40-29-23-21-24-30-40)54-52(64)66-38-41-31-25-22-26-32-41/h21-26,29-32,39,42-43,46-48,51,57,60-61H,4-20,27-28,33-38H2,1-3H3,(H,53,63)(H,54,64)(H,55,62)/t39-,42+,43-,46-,47-,48-,51-/m1/s1.

What are the key properties of benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 939.24 g/mol, XLogP of 7.51, 34 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-4-[[(2R)-1-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 21309351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).