(2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C24H32N8O6 — CID 70851681

IUPAC(2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCC(NC(=O)c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)CC1)c1cnc([C@@H]2CCCN2C(=O)O)[nH]1
InChIInChI=1S/C24H32N8O6/c33-21(15-11-25-19(29-15)17-3-1-9-31(17)23(35)36)27-13-5-7-14(8-6-13)28-22(34)16-12-26-20(30-16)18-4-2-10-32(18)24(37)38/h11-14,17-18H,1-10H2,(H,25,29)(H,26,30)(H,27,33)(H,28,34)(H,35,36)(H,37,38)/t13?,14?,17-,18-/m0/s1
InChIKeyAMZVCBBOBOGKLT-GNNGFNCTSA-N
MW528.57 g/mol
LogP2.23
Rot. Bonds6

About (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 70851681) has the molecular formula C24H32N8O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID70851681
Molecular FormulaC24H32N8O6
Molecular Weight528.57 g/mol
Exact Mass528.24
IUPAC Name(2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCC(NC(=O)c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)CC1)c1cnc([C@@H]2CCCN2C(=O)O)[nH]1
InChIInChI=1S/C24H32N8O6/c33-21(15-11-25-19(29-15)17-3-1-9-31(17)23(35)36)27-13-5-7-14(8-6-13)28-22(34)16-12-26-20(30-16)18-4-2-10-32(18)24(37)38/h11-14,17-18H,1-10H2,(H,25,29)(H,26,30)(H,27,33)(H,28,34)(H,35,36)(H,37,38)/t13?,14?,17-,18-/m0/s1
InChIKeyAMZVCBBOBOGKLT-GNNGFNCTSA-N
XLogP2.23
TPSA196.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 70851681) is (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is O=C(NC1CCC(NC(=O)c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)CC1)c1cnc([C@@H]2CCCN2C(=O)O)[nH]1.
What is the InChIKey of (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is AMZVCBBOBOGKLT-GNNGFNCTSA-N. The full InChI is InChI=1S/C24H32N8O6/c33-21(15-11-25-19(29-15)17-3-1-9-31(17)23(35)36)27-13-5-7-14(8-6-13)28-22(34)16-12-26-20(30-16)18-4-2-10-32(18)24(37)38/h11-14,17-18H,1-10H2,(H,25,29)(H,26,30)(H,27,33)(H,28,34)(H,35,36)(H,37,38)/t13?,14?,17-,18-/m0/s1.
What are the key properties of (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 2.23, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[4-[[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazole-5-carbonyl]amino]cyclohexyl]carbamoyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70851681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).