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

C24H38N4O7 — CID 11113769

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

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 11113769) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-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-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 11113769
• Molecular Formula: C24H38N4O7
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C24H38N4O7/c1-13(2)18(26-21(32)19(25-14(3)29)15-7-5-4-6-8-15)22(33)28-12-16(30)11-17(28)20(31)27-24(9-10-24)23(34)35/h13,15-19,30H,4-12H2,1-3H3,(H,25,29)(H,26,32)(H,27,31)(H,34,35)/t16-,17+,18+,19+/m1/s1
• InChIKey: MJHGZKRSXMGZQF-XWSJACJDSA-N
• XLogP: -0.09
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-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-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 11113769) is 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-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-hydroxypyrrolidine-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-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1.

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

The InChIKey is MJHGZKRSXMGZQF-XWSJACJDSA-N. The full InChI is InChI=1S/C24H38N4O7/c1-13(2)18(26-21(32)19(25-14(3)29)15-7-5-4-6-8-15)22(33)28-12-16(30)11-17(28)20(31)27-24(9-10-24)23(34)35/h13,15-19,30H,4-12H2,1-3H3,(H,25,29)(H,26,32)(H,27,31)(H,34,35)/t16-,17+,18+,19+/m1/s1.

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

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of -0.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 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-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11113769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).