(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C72H115N15O24 — CID 10654115

About (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10654115) has the molecular formula C72H115N15O24 and a molecular weight of 1574.79 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10654115
• Molecular Formula: C72H115N15O24
• Molecular Weight: 1574.79 g/mol
• Exact Mass: 1573.82
• IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C
• InChI: InChI=1S/C72H115N15O24/c1-14-39(12)58(85-62(100)43(23-26-52(94)95)78-65(103)47(33-88)76-50(91)32-74-49(90)31-75-67(105)54(73)35(4)5)69(107)81-45(29-34(2)3)63(101)80-46(30-41-19-16-15-17-20-41)64(102)77-42(22-25-51(92)93)61(99)83-56(37(8)9)71(109)87-28-18-21-48(87)66(104)79-44(24-27-53(96)97)60(98)82-55(36(6)7)68(106)86-59(40(13)89)70(108)84-57(38(10)11)72(110)111/h15-17,19-20,34-40,42-48,54-59,88-89H,14,18,21-33,73H2,1-13H3,(H,74,90)(H,75,105)(H,76,91)(H,77,102)(H,78,103)(H,79,104)(H,80,101)(H,81,107)(H,82,98)(H,83,99)(H,84,108)(H,85,100)(H,86,106)(H,92,93)(H,94,95)(H,96,97)(H,110,111)/t39-,40+,42-,43-,44-,45-,46-,47-,48-,54-,55-,56-,57-,58-,59-/m0/s1
• InChIKey: MQXXHGKAQQMZLC-SEUDCXQJSA-N
• XLogP: -4.12
• TPSA: 614.29 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.79
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10654115) is (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MQXXHGKAQQMZLC-SEUDCXQJSA-N. The full InChI is InChI=1S/C72H115N15O24/c1-14-39(12)58(85-62(100)43(23-26-52(94)95)78-65(103)47(33-88)76-50(91)32-74-49(90)31-75-67(105)54(73)35(4)5)69(107)81-45(29-34(2)3)63(101)80-46(30-41-19-16-15-17-20-41)64(102)77-42(22-25-51(92)93)61(99)83-56(37(8)9)71(109)87-28-18-21-48(87)66(104)79-44(24-27-53(96)97)60(98)82-55(36(6)7)68(106)86-59(40(13)89)70(108)84-57(38(10)11)72(110)111/h15-17,19-20,34-40,42-48,54-59,88-89H,14,18,21-33,73H2,1-13H3,(H,74,90)(H,75,105)(H,76,91)(H,77,102)(H,78,103)(H,79,104)(H,80,101)(H,81,107)(H,82,98)(H,83,99)(H,84,108)(H,85,100)(H,86,106)(H,92,93)(H,94,95)(H,96,97)(H,110,111)/t39-,40+,42-,43-,44-,45-,46-,47-,48-,54-,55-,56-,57-,58-,59-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1574.79 g/mol, XLogP of -4.12, 49 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10654115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).