(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

C52H77N15O18S2 — CID 10192213

About (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10192213) has the molecular formula C52H77N15O18S2 and a molecular weight of 1264.41 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 10192213
• Molecular Formula: C52H77N15O18S2
• Molecular Weight: 1264.41 g/mol
• Exact Mass: 1263.50
• IUPAC Name: (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C52H77N15O18S2/c1-24(69)40(49(81)63-35(22-87)52(84)85)64-48(80)36-5-3-15-66(36)50(82)37-6-4-16-67(37)51(83)41(25(2)70)65-47(79)34(20-68)62-45(77)32(17-26-7-9-28(71)10-8-26)60-46(78)33(18-27-19-56-23-57-27)61-44(76)31(12-14-39(55)73)59-43(75)30(11-13-38(54)72)58-42(74)29(53)21-86/h7-10,19,23-25,29-37,40-41,68-71,86-87H,3-6,11-18,20-22,53H2,1-2H3,(H2,54,72)(H2,55,73)(H,56,57)(H,58,74)(H,59,75)(H,60,78)(H,61,76)(H,62,77)(H,63,81)(H,64,80)(H,65,79)(H,84,85)/t24-,25-,29+,30+,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
• InChIKey: FTBGCWZVOZFUQC-WMFHABECSA-N
• XLogP: -7.68
• TPSA: 532.52 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.41
LogP ≤ 5	-7.68
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (CID 10192213) is (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is FTBGCWZVOZFUQC-WMFHABECSA-N. The full InChI is InChI=1S/C52H77N15O18S2/c1-24(69)40(49(81)63-35(22-87)52(84)85)64-48(80)36-5-3-15-66(36)50(82)37-6-4-16-67(37)51(83)41(25(2)70)65-47(79)34(20-68)62-45(77)32(17-26-7-9-28(71)10-8-26)60-46(78)33(18-27-19-56-23-57-27)61-44(76)31(12-14-39(55)73)59-43(75)30(11-13-38(54)72)58-42(74)29(53)21-86/h7-10,19,23-25,29-37,40-41,68-71,86-87H,3-6,11-18,20-22,53H2,1-2H3,(H2,54,72)(H2,55,73)(H,56,57)(H,58,74)(H,59,75)(H,60,78)(H,61,76)(H,62,77)(H,63,81)(H,64,80)(H,65,79)(H,84,85)/t24-,25-,29+,30+,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1.

What are the key properties of (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1264.41 g/mol, XLogP of -7.68, 34 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10192213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).