2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid

C40H62N4O22S — CID 10557893

About 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid

2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid (PubChem CID 10557893) has the molecular formula C40H62N4O22S and a molecular weight of 983.01 g/mol. Its IUPAC name is 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
• PubChem CID: 10557893
• Molecular Formula: C40H62N4O22S
• Molecular Weight: 983.01 g/mol
• Exact Mass: 982.36
• IUPAC Name: 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
• SMILES: CC(=O)N(CCCSCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C40H62N4O22S/c1-19(48)44(11-5-12-67-13-10-41-25(49)9-8-21(36(59)42-14-26(50)51)43-40(60)61-18-20-6-3-2-4-7-20)37-31(56)30(55)34(24(17-47)62-37)65-39-33(58)35(28(53)23(16-46)64-39)66-38-32(57)29(54)27(52)22(15-45)63-38/h2-4,6-7,21-24,27-35,37-39,45-47,52-58H,5,8-18H2,1H3,(H,41,49)(H,42,59)(H,43,60)(H,50,51)/t21-,22+,23+,24+,27-,28-,29-,30+,31+,32+,33+,34+,35-,37+,38+,39-/m0/s1
• InChIKey: RGTUFTZTLBJIRS-KZFATPSUSA-N
• XLogP: -6.20
• TPSA: 402.59 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.01
LogP ≤ 5	-6.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid (CID 10557893) is 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid is CC(=O)N(CCCSCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

The InChIKey is RGTUFTZTLBJIRS-KZFATPSUSA-N. The full InChI is InChI=1S/C40H62N4O22S/c1-19(48)44(11-5-12-67-13-10-41-25(49)9-8-21(36(59)42-14-26(50)51)43-40(60)61-18-20-6-3-2-4-7-20)37-31(56)30(55)34(24(17-47)62-37)65-39-33(58)35(28(53)23(16-46)64-39)66-38-32(57)29(54)27(52)22(15-45)63-38/h2-4,6-7,21-24,27-35,37-39,45-47,52-58H,5,8-18H2,1H3,(H,41,49)(H,42,59)(H,43,60)(H,50,51)/t21-,22+,23+,24+,27-,28-,29-,30+,31+,32+,33+,34+,35-,37+,38+,39-/m0/s1.

What are the key properties of 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid has a molecular weight of 983.01 g/mol, XLogP of -6.20, 24 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 10557893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).