(2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid

C23H32N4O10 — CID 142946630

IUPAC(2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(C[C@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)C[C@@H]2CC[C@H](C(=O)O)N2CC(=O)O)cc1
InChIInChI=1S/C23H32N4O10/c24-15-3-1-14(2-4-15)9-18(23(36)37)26(8-7-25(11-19(28)29)12-20(30)31)10-16-5-6-17(22(34)35)27(16)13-21(32)33/h1-4,16-18H,5-13,24H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t16-,17+,18+/m0/s1
InChIKeyOMSDRIZNJMNKHA-RCCFBDPRSA-N
MW524.53 g/mol
LogP-0.96
Rot. Bonds16

About (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 142946630) has the molecular formula C23H32N4O10 and a molecular weight of 524.53 g/mol. Its IUPAC name is (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID142946630
Molecular FormulaC23H32N4O10
Molecular Weight524.53 g/mol
Exact Mass524.21
IUPAC Name(2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(C[C@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)C[C@@H]2CC[C@H](C(=O)O)N2CC(=O)O)cc1
InChIInChI=1S/C23H32N4O10/c24-15-3-1-14(2-4-15)9-18(23(36)37)26(8-7-25(11-19(28)29)12-20(30)31)10-16-5-6-17(22(34)35)27(16)13-21(32)33/h1-4,16-18H,5-13,24H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t16-,17+,18+/m0/s1
InChIKeyOMSDRIZNJMNKHA-RCCFBDPRSA-N
XLogP-0.96
TPSA222.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 142946630) is (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid is Nc1ccc(C[C@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)C[C@@H]2CC[C@H](C(=O)O)N2CC(=O)O)cc1.
What is the InChIKey of (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OMSDRIZNJMNKHA-RCCFBDPRSA-N. The full InChI is InChI=1S/C23H32N4O10/c24-15-3-1-14(2-4-15)9-18(23(36)37)26(8-7-25(11-19(28)29)12-20(30)31)10-16-5-6-17(22(34)35)27(16)13-21(32)33/h1-4,16-18H,5-13,24H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t16-,17+,18+/m0/s1.
What are the key properties of (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 524.53 g/mol, XLogP of -0.96, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[[(1R)-2-(4-aminophenyl)-1-carboxyethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]methyl]-1-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142946630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).