4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid

C30H45N5O7 — CID 140516560

IUPAC4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(COC1CC(CNc2ccccn2)N(C(=O)O)C1)NCC(NC(=O)C(C1CCCCC1)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H45N5O7/c36-26(19-42-23-15-22(35(18-23)30(40)41)16-32-25-13-7-8-14-31-25)33-17-24(29(38)39)34-28(37)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,20-24,27H,1-6,9-12,15-19H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)(H,40,41)
InChIKeyHQEZVEUOVAYVKD-UHFFFAOYSA-N
MW587.72 g/mol
LogP3.09
Rot. Bonds13

About 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid

4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 140516560) has the molecular formula C30H45N5O7 and a molecular weight of 587.72 g/mol. Its IUPAC name is 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
PubChem CID140516560
Molecular FormulaC30H45N5O7
Molecular Weight587.72 g/mol
Exact Mass587.33
IUPAC Name4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(COC1CC(CNc2ccccn2)N(C(=O)O)C1)NCC(NC(=O)C(C1CCCCC1)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H45N5O7/c36-26(19-42-23-15-22(35(18-23)30(40)41)16-32-25-13-7-8-14-31-25)33-17-24(29(38)39)34-28(37)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,20-24,27H,1-6,9-12,15-19H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)(H,40,41)
InChIKeyHQEZVEUOVAYVKD-UHFFFAOYSA-N
XLogP3.09
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (CID 140516560) is 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is O=C(COC1CC(CNc2ccccn2)N(C(=O)O)C1)NCC(NC(=O)C(C1CCCCC1)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HQEZVEUOVAYVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O7/c36-26(19-42-23-15-22(35(18-23)30(40)41)16-32-25-13-7-8-14-31-25)33-17-24(29(38)39)34-28(37)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,20-24,27H,1-6,9-12,15-19H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)(H,40,41).
What are the key properties of 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?
4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 587.72 g/mol, XLogP of 3.09, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-carboxy-2-[(2,2-dicyclohexylacetyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).