(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]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid

C67H95N5O21 — CID 159922996

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]-2-methyl-4-oxo-6-phenylhexanoyl]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]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid (PubChem CID 159922996) has the molecular formula C67H95N5O21 and a molecular weight of 1306.51 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]-2-methyl-4-oxo-6-phenylhexanoyl]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]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid
• PubChem CID: 159922996
• Molecular Formula: C67H95N5O21
• Molecular Weight: 1306.51 g/mol
• Exact Mass: 1305.65
• 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]-2-methyl-4-oxo-6-phenylhexanoyl]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](Cc1ccccc1)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/C67H95N5O21/c1-36(2)24-49(70-66(91)46(34-59(83)84)31-55(77)50(25-37(3)4)69-64(89)44(28-41(9)73)20-22-57(79)80)52(74)27-40(8)63(88)72-61(38(5)6)56(78)32-45(29-42-16-12-10-13-17-42)65(90)71-51(30-43-18-14-11-15-19-43)53(75)26-39(7)62(87)68-48(21-23-58(81)82)54(76)33-47(67(92)93)35-60(85)86/h10-19,36-40,44-52,61,74H,20-35H2,1-9H3,(H,68,87)(H,69,89)(H,70,91)(H,71,90)(H,72,88)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,92,93)/t39-,40-,44-,45-,46+,47+,48+,49+,50+,51+,52+,61+/m1/s1
• InChIKey: OUSYBSNOSJCSBW-KHGOBPAWSA-N
• XLogP: 4.71
• TPSA: 437.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 47
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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]-2-methyl-4-oxo-6-phenylhexanoyl]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]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid (CID 159922996) 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]-2-methyl-4-oxo-6-phenylhexanoyl]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]-2-methyl-4-oxo-6-phenylhexanoyl]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]-2-methyl-4-oxo-6-phenylhexanoyl]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](Cc1ccccc1)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]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid?

The InChIKey is OUSYBSNOSJCSBW-KHGOBPAWSA-N. The full InChI is InChI=1S/C67H95N5O21/c1-36(2)24-49(70-66(91)46(34-59(83)84)31-55(77)50(25-37(3)4)69-64(89)44(28-41(9)73)20-22-57(79)80)52(74)27-40(8)63(88)72-61(38(5)6)56(78)32-45(29-42-16-12-10-13-17-42)65(90)71-51(30-43-18-14-11-15-19-43)53(75)26-39(7)62(87)68-48(21-23-58(81)82)54(76)33-47(67(92)93)35-60(85)86/h10-19,36-40,44-52,61,74H,20-35H2,1-9H3,(H,68,87)(H,69,89)(H,70,91)(H,71,90)(H,72,88)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,92,93)/t39-,40-,44-,45-,46+,47+,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]-2-methyl-4-oxo-6-phenylhexanoyl]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]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid has a molecular weight of 1306.51 g/mol, XLogP of 4.71, 47 rotatable bonds, 11 hydrogen bond donors, and 16 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]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid is sourced from PubChem (CID 159922996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).