1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

C20H23Cl2N3O5 — CID 142141704

IUPAC1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)C1CC1(N[C@@H](Cn1ccn(Cc2cc(Cl)cc(Cl)c2)c1=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H23Cl2N3O5/c1-11(2)15-8-20(15,18(28)29)23-16(17(26)27)10-25-4-3-24(19(25)30)9-12-5-13(21)7-14(22)6-12/h3-7,11,15-16,23H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15?,16-,20?/m0/s1
InChIKeyAKHHTYRFDMWZNX-NGEICVOHSA-N
MW456.33 g/mol
LogP2.55
Rot. Bonds9

About 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 142141704) has the molecular formula C20H23Cl2N3O5 and a molecular weight of 456.33 g/mol. Its IUPAC name is 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
PubChem CID142141704
Molecular FormulaC20H23Cl2N3O5
Molecular Weight456.33 g/mol
Exact Mass455.10
IUPAC Name1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)C1CC1(N[C@@H](Cn1ccn(Cc2cc(Cl)cc(Cl)c2)c1=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H23Cl2N3O5/c1-11(2)15-8-20(15,18(28)29)23-16(17(26)27)10-25-4-3-24(19(25)30)9-12-5-13(21)7-14(22)6-12/h3-7,11,15-16,23H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15?,16-,20?/m0/s1
InChIKeyAKHHTYRFDMWZNX-NGEICVOHSA-N
XLogP2.55
TPSA113.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (CID 142141704) is 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is CC(C)C1CC1(N[C@@H](Cn1ccn(Cc2cc(Cl)cc(Cl)c2)c1=O)C(=O)O)C(=O)O.
What is the InChIKey of 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is AKHHTYRFDMWZNX-NGEICVOHSA-N. The full InChI is InChI=1S/C20H23Cl2N3O5/c1-11(2)15-8-20(15,18(28)29)23-16(17(26)27)10-25-4-3-24(19(25)30)9-12-5-13(21)7-14(22)6-12/h3-7,11,15-16,23H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15?,16-,20?/m0/s1.
What are the key properties of 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?
1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 456.33 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 142141704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).