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

C30H45N5O12S — CID 10628496

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

2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid (PubChem CID 10628496) has the molecular formula C30H45N5O12S and a molecular weight of 699.78 g/mol. Its IUPAC name is 2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
• PubChem CID: 10628496
• Molecular Formula: C30H45N5O12S
• Molecular Weight: 699.78 g/mol
• Exact Mass: 699.28
• IUPAC Name: 2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N(CCCSCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O)C(C)=O
• InChI: InChI=1S/C30H45N5O12S/c1-18(37)33-25-27(43)26(42)22(16-36)47-29(25)35(19(2)38)12-6-13-48-14-11-31-23(39)10-9-21(28(44)32-15-24(40)41)34-30(45)46-17-20-7-4-3-5-8-20/h3-5,7-8,21-22,25-27,29,36,42-43H,6,9-17H2,1-2H3,(H,31,39)(H,32,44)(H,33,37)(H,34,45)(H,40,41)/t21-,22+,25+,26+,27+,29+/m0/s1
• InChIKey: ICYDPOKNBYAKSK-MCTOQGEZSA-N
• XLogP: -1.71
• TPSA: 253.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid (CID 10628496) is 2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid.

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

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

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

The InChIKey is ICYDPOKNBYAKSK-MCTOQGEZSA-N. The full InChI is InChI=1S/C30H45N5O12S/c1-18(37)33-25-27(43)26(42)22(16-36)47-29(25)35(19(2)38)12-6-13-48-14-11-31-23(39)10-9-21(28(44)32-15-24(40)41)34-30(45)46-17-20-7-4-3-5-8-20/h3-5,7-8,21-22,25-27,29,36,42-43H,6,9-17H2,1-2H3,(H,31,39)(H,32,44)(H,33,37)(H,34,45)(H,40,41)/t21-,22+,25+,26+,27+,29+/m0/s1.

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

2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid has a molecular weight of 699.78 g/mol, XLogP of -1.71, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-5-[2-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-acetylamino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 10628496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).