(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C47H66N6O12 — CID 500580

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 500580) has the molecular formula C47H66N6O12 and a molecular weight of 907.07 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 500580
• Molecular Formula: C47H66N6O12
• Molecular Weight: 907.07 g/mol
• Exact Mass: 906.47
• IUPAC Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C47H66N6O12/c1-7-15-34(38(55)22-20-31-16-11-9-12-17-31)49-45(62)37-24-33(65-27-32-18-13-10-14-19-32)26-53(37)47(64)41(28(3)4)51-46(63)42(29(5)8-2)52-43(60)35(21-23-39(56)57)50-44(61)36(25-40(58)59)48-30(6)54/h9-14,16-19,28-29,33-37,41-42H,7-8,15,20-27H2,1-6H3,(H,48,54)(H,49,62)(H,50,61)(H,51,63)(H,52,60)(H,56,57)(H,58,59)/t29-,33+,34?,35+,36-,37-,41-,42-/m0/s1
• InChIKey: WWXYIJYKINNBDG-XPUCNANDSA-N
• XLogP: 2.66
• TPSA: 266.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.07
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 500580) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)CCc1ccccc1.

What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WWXYIJYKINNBDG-XPUCNANDSA-N. The full InChI is InChI=1S/C47H66N6O12/c1-7-15-34(38(55)22-20-31-16-11-9-12-17-31)49-45(62)37-24-33(65-27-32-18-13-10-14-19-32)26-53(37)47(64)41(28(3)4)51-46(63)42(29(5)8-2)52-43(60)35(21-23-39(56)57)50-44(61)36(25-40(58)59)48-30(6)54/h9-14,16-19,28-29,33-37,41-42H,7-8,15,20-27H2,1-6H3,(H,48,54)(H,49,62)(H,50,61)(H,51,63)(H,52,60)(H,56,57)(H,58,59)/t29-,33+,34?,35+,36-,37-,41-,42-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 907.07 g/mol, XLogP of 2.66, 27 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[(3-oxo-1-phenylheptan-4-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 500580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).