(4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C44H68N10O18S2 — CID 10079840

About (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 10079840) has the molecular formula C44H68N10O18S2 and a molecular weight of 1089.21 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 10079840
• Molecular Formula: C44H68N10O18S2
• Molecular Weight: 1089.21 g/mol
• Exact Mass: 1088.42
• IUPAC Name: (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C44H68N10O18S2/c1-4-20(2)34(53-39(66)27(17-33(61)62)48-40(67)29(18-73)51-36(63)24(46)7-5-6-14-45)42(69)52-30(19-74)41(68)54-35(21(3)55)43(70)49-26(16-32(59)60)38(65)47-25(12-13-31(57)58)37(64)50-28(44(71)72)15-22-8-10-23(56)11-9-22/h8-11,20-21,24-30,34-35,55-56,73-74H,4-7,12-19,45-46H2,1-3H3,(H,47,65)(H,48,67)(H,49,70)(H,50,64)(H,51,63)(H,52,69)(H,53,66)(H,54,68)(H,57,58)(H,59,60)(H,61,62)(H,71,72)/t20-,21+,24-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
• InChIKey: UKYKOPVJKNUPKM-CEVKKRDOSA-N
• XLogP: -4.55
• TPSA: 474.50 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.21
LogP ≤ 5	-4.55
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 10079840) is (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is UKYKOPVJKNUPKM-CEVKKRDOSA-N. The full InChI is InChI=1S/C44H68N10O18S2/c1-4-20(2)34(53-39(66)27(17-33(61)62)48-40(67)29(18-73)51-36(63)24(46)7-5-6-14-45)42(69)52-30(19-74)41(68)54-35(21(3)55)43(70)49-26(16-32(59)60)38(65)47-25(12-13-31(57)58)37(64)50-28(44(71)72)15-22-8-10-23(56)11-9-22/h8-11,20-21,24-30,34-35,55-56,73-74H,4-7,12-19,45-46H2,1-3H3,(H,47,65)(H,48,67)(H,49,70)(H,50,64)(H,51,63)(H,52,69)(H,53,66)(H,54,68)(H,57,58)(H,59,60)(H,61,62)(H,71,72)/t20-,21+,24-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 1089.21 g/mol, XLogP of -4.55, 35 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10079840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).