6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

C28H42N8O10 — CID 158216316

IUPAC6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)NCNC(=O)CN1CCNCCN(Cc2cccc(C(=O)O)n2)CC1)C(=O)O
InChIInChI=1S/C28H42N8O10/c1-18(37)20(6-8-25(40)41)33-28(46)34-22(27(44)45)5-7-23(38)30-17-31-24(39)16-36-12-10-29-9-11-35(13-14-36)15-19-3-2-4-21(32-19)26(42)43/h2-4,20,22,29H,5-17H2,1H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)(H,44,45)(H2,33,34,46)/t20-,22-/m0/s1
InChIKeyAVTOGWANHHASIW-UNMCSNQZSA-N
MW650.69 g/mol
LogP-1.97
Rot. Bonds17

About 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 158216316) has the molecular formula C28H42N8O10 and a molecular weight of 650.69 g/mol. Its IUPAC name is 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID158216316
Molecular FormulaC28H42N8O10
Molecular Weight650.69 g/mol
Exact Mass650.30
IUPAC Name6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)NCNC(=O)CN1CCNCCN(Cc2cccc(C(=O)O)n2)CC1)C(=O)O
InChIInChI=1S/C28H42N8O10/c1-18(37)20(6-8-25(40)41)33-28(46)34-22(27(44)45)5-7-23(38)30-17-31-24(39)16-36-12-10-29-9-11-35(13-14-36)15-19-3-2-4-21(32-19)26(42)43/h2-4,20,22,29H,5-17H2,1H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)(H,44,45)(H2,33,34,46)/t20-,22-/m0/s1
InChIKeyAVTOGWANHHASIW-UNMCSNQZSA-N
XLogP-1.97
TPSA259.70 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 5-1.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
CID 158104855
(2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 56643492
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110
(2R)-2-[(2-piperazin-1-ylacetyl)amino]pentanoic acid
CID 103869909
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 11285246
(2R)-4-hydroxy-2-[(2-piperazin-1-ylacetyl)amino]butanoic acid
CID 114005249
(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-[(5-oxothiochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
CID 90253017
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 166721505
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (CID 158216316) is 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)NCNC(=O)CN1CCNCCN(Cc2cccc(C(=O)O)n2)CC1)C(=O)O.
What is the InChIKey of 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is AVTOGWANHHASIW-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H42N8O10/c1-18(37)20(6-8-25(40)41)33-28(46)34-22(27(44)45)5-7-23(38)30-17-31-24(39)16-36-12-10-29-9-11-35(13-14-36)15-19-3-2-4-21(32-19)26(42)43/h2-4,20,22,29H,5-17H2,1H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)(H,44,45)(H2,33,34,46)/t20-,22-/m0/s1.
What are the key properties of 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 650.69 g/mol, XLogP of -1.97, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158216316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).