1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C38H49N5O8 — CID 10974533

About 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 10974533) has the molecular formula C38H49N5O8 and a molecular weight of 703.84 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 10974533
• Molecular Formula: C38H49N5O8
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.36
• IUPAC Name: 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: CC(=O)Nc1cccc(-c2cccc(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)c2)c1
• InChI: InChI=1S/C38H49N5O8/c1-22(2)32(41-35(47)33(40-24(4)45)25-10-6-5-7-11-25)36(48)43-21-30(20-31(43)34(46)42-38(16-17-38)37(49)50)51-29-15-9-13-27(19-29)26-12-8-14-28(18-26)39-23(3)44/h8-9,12-15,18-19,22,25,30-33H,5-7,10-11,16-17,20-21H2,1-4H3,(H,39,44)(H,40,45)(H,41,47)(H,42,46)(H,49,50)/t30-,31+,32+,33+/m1/s1
• InChIKey: OUVWTXNBZNYBJA-GJBCSVNNSA-N
• XLogP: 3.62
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 10974533) is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)Nc1cccc(-c2cccc(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)c2)c1.

What is the InChIKey of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is OUVWTXNBZNYBJA-GJBCSVNNSA-N. The full InChI is InChI=1S/C38H49N5O8/c1-22(2)32(41-35(47)33(40-24(4)45)25-10-6-5-7-11-25)36(48)43-21-30(20-31(43)34(46)42-38(16-17-38)37(49)50)51-29-15-9-13-27(19-29)26-12-8-14-28(18-26)39-23(3)44/h8-9,12-15,18-19,22,25,30-33H,5-7,10-11,16-17,20-21H2,1-4H3,(H,39,44)(H,40,45)(H,41,47)(H,42,46)(H,49,50)/t30-,31+,32+,33+/m1/s1.

What are the key properties of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 703.84 g/mol, XLogP of 3.62, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10974533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).