4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

C58H86N14O22S2 — CID 134368569

About 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 134368569) has the molecular formula C58H86N14O22S2 and a molecular weight of 1395.54 g/mol. Its IUPAC name is 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 134368569
• Molecular Formula: C58H86N14O22S2
• Molecular Weight: 1395.54 g/mol
• Exact Mass: 1394.55
• IUPAC Name: 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)CNC(=O)C(O)CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(C)C(=O)NC(C=O)NC(=O)c1ccc(CCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C58H86N14O22S2/c1-27(2)19-35(65-43(79)22-63-56(93)39(77)26-95)52(89)66-33(5-4-17-62-58(60)61)50(87)67-34(14-15-41(59)78)51(88)68-36(20-30-8-12-32(76)13-9-30)53(90)72-54(91)37(21-44(80)81)69-55(92)38(23-73)64-28(3)48(85)70-42(25-75)71-49(86)31-10-6-29(7-11-31)16-18-96-57-47(84)46(83)45(82)40(24-74)94-57/h6-13,25,27-28,33-40,42,45-47,57,64,73-74,76-77,82-84,95H,4-5,14-24,26H2,1-3H3,(H2,59,78)(H,63,93)(H,65,79)(H,66,89)(H,67,87)(H,68,88)(H,69,92)(H,70,85)(H,71,86)(H,80,81)(H4,60,61,62)(H,72,90,91)/t28?,33?,34?,35?,36?,37?,38?,39?,40-,42?,45+,46+,47-,57+/m1/s1
• InChIKey: QEVCNGMERAFZFA-SSJNJJQBSA-N
• XLogP: -8.27
• TPSA: 603.70 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.54
LogP ≤ 5	-8.27
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 134368569) is 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)CNC(=O)C(O)CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(C)C(=O)NC(C=O)NC(=O)c1ccc(CCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is QEVCNGMERAFZFA-SSJNJJQBSA-N. The full InChI is InChI=1S/C58H86N14O22S2/c1-27(2)19-35(65-43(79)22-63-56(93)39(77)26-95)52(89)66-33(5-4-17-62-58(60)61)50(87)67-34(14-15-41(59)78)51(88)68-36(20-30-8-12-32(76)13-9-30)53(90)72-54(91)37(21-44(80)81)69-55(92)38(23-73)64-28(3)48(85)70-42(25-75)71-49(86)31-10-6-29(7-11-31)16-18-96-57-47(84)46(83)45(82)40(24-74)94-57/h6-13,25,27-28,33-40,42,45-47,57,64,73-74,76-77,82-84,95H,4-5,14-24,26H2,1-3H3,(H2,59,78)(H,63,93)(H,65,79)(H,66,89)(H,67,87)(H,68,88)(H,69,92)(H,70,85)(H,71,86)(H,80,81)(H4,60,61,62)(H,72,90,91)/t28?,33?,34?,35?,36?,37?,38?,39?,40-,42?,45+,46+,47-,57+/m1/s1.

What are the key properties of 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?

4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1395.54 g/mol, XLogP of -8.27, 41 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[[2-[(2-hydroxy-3-sulfanylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[3-hydroxy-2-[[1-oxo-1-[[2-oxo-1-[[4-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]ethyl]amino]propan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134368569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).