1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C24H38N4O6 — CID 504168

IUPAC1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C24H38N4O6/c1-14(2)18(26-21(31)19(25-15(3)29)16-8-5-4-6-9-16)22(32)28-13-7-10-17(28)20(30)27-24(11-12-24)23(33)34/h14,16-19H,4-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)/t17-,18-,19-/m0/s1
InChIKeyJHODGPVVORCEJM-FHWLQOOXSA-N
MW478.59 g/mol
LogP0.94
Rot. Bonds9

About 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 504168) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID504168
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Name1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C24H38N4O6/c1-14(2)18(26-21(31)19(25-15(3)29)16-8-5-4-6-9-16)22(32)28-13-7-10-17(28)20(30)27-24(11-12-24)23(33)34/h14,16-19H,4-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)/t17-,18-,19-/m0/s1
InChIKeyJHODGPVVORCEJM-FHWLQOOXSA-N
XLogP0.94
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 504168) is 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1.
What is the InChIKey of 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is JHODGPVVORCEJM-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-14(2)18(26-21(31)19(25-15(3)29)16-8-5-4-6-9-16)22(32)28-13-7-10-17(28)20(30)27-24(11-12-24)23(33)34/h14,16-19H,4-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)/t17-,18-,19-/m0/s1.
What are the key properties of 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 504168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).