(4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

C68H97N17O25S2 — CID 162409672

About (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 162409672) has the molecular formula C68H97N17O25S2 and a molecular weight of 1616.75 g/mol. Its IUPAC name is (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 162409672
• Molecular Formula: C68H97N17O25S2
• Molecular Weight: 1616.75 g/mol
• Exact Mass: 1615.63
• IUPAC Name: (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)N[C@@H](CO)C(=O)SCCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C68H97N17O25S2/c1-32(67(107)108)72-51(93)21-24-112-68(109)46(30-86)80-61(102)43(27-37-29-85(83-82-37)66-54(73-34(3)89)56(97)55(96)48(31-87)110-66)77-58(99)41(17-19-52(94)95)74-59(100)42(20-23-111-4)76-64(105)53(33(2)88)81-60(101)40(16-18-49(70)91)75-62(103)44(28-50(71)92)78-63(104)47-11-8-22-84(47)65(106)45(26-36-12-14-38(90)15-13-36)79-57(98)39(69)25-35-9-6-5-7-10-35/h5-7,9-10,12-15,29,32-33,39-48,53-56,66,86-88,90,96-97H,8,11,16-28,30-31,69H2,1-4H3,(H2,70,91)(H2,71,92)(H,72,93)(H,73,89)(H,74,100)(H,75,103)(H,76,105)(H,77,99)(H,78,104)(H,79,98)(H,80,102)(H,81,101)(H,94,95)(H,107,108)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,53-,54+,55-,56+,66+/m0/s1
• InChIKey: RQDGLLFSTBLUPV-MWRXGBNYSA-N
• XLogP: -8.30
• TPSA: 676.50 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.75
LogP ≤ 5	-8.30
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 162409672) is (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)N[C@@H](CO)C(=O)SCCC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RQDGLLFSTBLUPV-MWRXGBNYSA-N. The full InChI is InChI=1S/C68H97N17O25S2/c1-32(67(107)108)72-51(93)21-24-112-68(109)46(30-86)80-61(102)43(27-37-29-85(83-82-37)66-54(73-34(3)89)56(97)55(96)48(31-87)110-66)77-58(99)41(17-19-52(94)95)74-59(100)42(20-23-111-4)76-64(105)53(33(2)88)81-60(101)40(16-18-49(70)91)75-62(103)44(28-50(71)92)78-63(104)47-11-8-22-84(47)65(106)45(26-36-12-14-38(90)15-13-36)79-57(98)39(69)25-35-9-6-5-7-10-35/h5-7,9-10,12-15,29,32-33,39-48,53-56,66,86-88,90,96-97H,8,11,16-28,30-31,69H2,1-4H3,(H2,70,91)(H2,71,92)(H,72,93)(H,73,89)(H,74,100)(H,75,103)(H,76,105)(H,77,99)(H,78,104)(H,79,98)(H,80,102)(H,81,101)(H,94,95)(H,107,108)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,53-,54+,55-,56+,66+/m0/s1.

What are the key properties of (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1616.75 g/mol, XLogP of -8.30, 45 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-3-[1-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]-1-[[(2S)-1-[3-[[(1S)-1-carboxyethyl]amino]-3-oxopropyl]sulfanyl-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162409672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).