(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid

C67H95N5O22 — CID 159922997

About (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid

(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid (PubChem CID 159922997) has the molecular formula C67H95N5O22 and a molecular weight of 1322.51 g/mol. Its IUPAC name is (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid.

Molecular Properties

• Compound Name: (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid
• PubChem CID: 159922997
• Molecular Formula: C67H95N5O22
• Molecular Weight: 1322.51 g/mol
• Exact Mass: 1321.65
• IUPAC Name: (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid
• SMILES: CC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)O)C(C)C
• InChI: InChI=1S/C67H95N5O22/c1-35(2)23-49(70-66(92)45(33-59(84)85)30-55(78)50(24-36(3)4)69-64(90)43(27-40(9)73)17-21-57(80)81)52(75)26-39(8)63(89)72-61(37(5)6)56(79)31-44(28-41-13-11-10-12-14-41)65(91)71-51(29-42-15-18-47(74)19-16-42)53(76)25-38(7)62(88)68-48(20-22-58(82)83)54(77)32-46(67(93)94)34-60(86)87/h10-16,18-19,35-39,43-46,48-52,61,74-75H,17,20-34H2,1-9H3,(H,68,88)(H,69,90)(H,70,92)(H,71,91)(H,72,89)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,93,94)/t38-,39-,43-,44-,45+,46+,48+,49+,50+,51+,52+,61+/m1/s1
• InChIKey: CTLQXCKXGLSXRN-ZQEBODEWSA-N
• XLogP: 4.42
• TPSA: 457.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.51
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid?

The IUPAC name of (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid (CID 159922997) is (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid.

What is the SMILES notation for (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid?

The canonical SMILES for (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid is CC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)O)C(C)C.

What is the InChIKey of (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid?

The InChIKey is CTLQXCKXGLSXRN-ZQEBODEWSA-N. The full InChI is InChI=1S/C67H95N5O22/c1-35(2)23-49(70-66(92)45(33-59(84)85)30-55(78)50(24-36(3)4)69-64(90)43(27-40(9)73)17-21-57(80)81)52(75)26-39(8)63(89)72-61(37(5)6)56(79)31-44(28-41-13-11-10-12-14-41)65(91)71-51(29-42-15-18-47(74)19-16-42)53(76)25-38(7)62(88)68-48(20-22-58(82)83)54(77)32-46(67(93)94)34-60(86)87/h10-16,18-19,35-39,43-46,48-52,61,74-75H,17,20-34H2,1-9H3,(H,68,88)(H,69,90)(H,70,92)(H,71,91)(H,72,89)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,93,94)/t38-,39-,43-,44-,45+,46+,48+,49+,50+,51+,52+,61+/m1/s1.

What are the key properties of (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid?

(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid has a molecular weight of 1322.51 g/mol, XLogP of 4.42, 47 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid is sourced from PubChem (CID 159922997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).