2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid

C35H47N9O12 — CID 69486293

IUPAC2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid
SMILESCC(NCCN(CCN(CC(=O)O)CC(=O)NCCNC(=O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCNc1ccccn1)C2)CC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C35H47N9O12/c1-35(33(53)54,34(55)56)41-13-14-42(21-29(47)48)16-17-43(22-30(49)50)20-28(46)39-11-10-38-27(45)7-9-40-31(51)23-5-6-24-19-44(32(52)25(24)18-23)15-12-37-26-4-2-3-8-36-26/h2-6,8,18,41H,7,9-17,19-22H2,1H3,(H,36,37)(H,38,45)(H,39,46)(H,40,51)(H,47,48)(H,49,50)(H,53,54)(H,55,56)
InChIKeyYQJWJHHCXQRUER-UHFFFAOYSA-N
MW785.81 g/mol
LogP-2.21
Rot. Bonds26

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid (PubChem CID 69486293) has the molecular formula C35H47N9O12 and a molecular weight of 785.81 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid
PubChem CID69486293
Molecular FormulaC35H47N9O12
Molecular Weight785.81 g/mol
Exact Mass785.33
IUPAC Name2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid
SMILESCC(NCCN(CCN(CC(=O)O)CC(=O)NCCNC(=O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCNc1ccccn1)C2)CC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C35H47N9O12/c1-35(33(53)54,34(55)56)41-13-14-42(21-29(47)48)16-17-43(22-30(49)50)20-28(46)39-11-10-38-27(45)7-9-40-31(51)23-5-6-24-19-44(32(52)25(24)18-23)15-12-37-26-4-2-3-8-36-26/h2-6,8,18,41H,7,9-17,19-22H2,1H3,(H,36,37)(H,38,45)(H,39,46)(H,40,51)(H,47,48)(H,49,50)(H,53,54)(H,55,56)
InChIKeyYQJWJHHCXQRUER-UHFFFAOYSA-N
XLogP-2.21
TPSA300.24 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 5-2.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid with MolForge

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Related Compounds

methyl (2S)-3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoate
CID 86754269
2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 70295033
4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid
CID 68849546
tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate
CID 170959558
3-methyl-N-[2-(pyridin-2-ylamino)ethyl]benzamide
CID 20820016
N-(2-methoxyethyl)-3-(pyridin-2-ylamino)propanamide
CID 47371043
3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 131866548
3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethylamino]quinoxaline-2-carboxylic acid
CID 24799128
4-tert-butyl-N-[3-[(4-methylpiperazin-1-yl)amino]-3-oxopropyl]benzamide
CID 9205104
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
2-(methylamino)-N-[3-(methylamino)-3-oxopropyl]pyridine-4-carboxamide
CID 62175030
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108539258

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid (CID 69486293) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid is CC(NCCN(CCN(CC(=O)O)CC(=O)NCCNC(=O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCNc1ccccn1)C2)CC(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid?
The InChIKey is YQJWJHHCXQRUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N9O12/c1-35(33(53)54,34(55)56)41-13-14-42(21-29(47)48)16-17-43(22-30(49)50)20-28(46)39-11-10-38-27(45)7-9-40-31(51)23-5-6-24-19-44(32(52)25(24)18-23)15-12-37-26-4-2-3-8-36-26/h2-6,8,18,41H,7,9-17,19-22H2,1H3,(H,36,37)(H,38,45)(H,39,46)(H,40,51)(H,47,48)(H,49,50)(H,53,54)(H,55,56).
What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid?
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid has a molecular weight of 785.81 g/mol, XLogP of -2.21, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid is sourced from PubChem (CID 69486293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).