(2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid

C25H35N4O12P — CID 56675167

IUPAC(2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIInChI=1S/C25H35N4O12P/c1-3-13(2)21(25(36)37)29-23(34)16-8-10-19(30)26-18(12-14-4-6-15(7-5-14)41-42(38,39)40)24(35)28-17(22(33)27-16)9-11-20(31)32/h4-7,13,16-18,21H,3,8-12H2,1-2H3,(H,26,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)(H2,38,39,40)/t13-,16+,17+,18+,21+/m1/s1
InChIKeyOYMJCIOTJSKMRH-BEACGEKWSA-N
MW614.55 g/mol
LogP-0.57
Rot. Bonds12

About (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 56675167) has the molecular formula C25H35N4O12P and a molecular weight of 614.55 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid
PubChem CID56675167
Molecular FormulaC25H35N4O12P
Molecular Weight614.55 g/mol
Exact Mass614.20
IUPAC Name(2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIInChI=1S/C25H35N4O12P/c1-3-13(2)21(25(36)37)29-23(34)16-8-10-19(30)26-18(12-14-4-6-15(7-5-14)41-42(38,39)40)24(35)28-17(22(33)27-16)9-11-20(31)32/h4-7,13,16-18,21H,3,8-12H2,1-2H3,(H,26,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)(H2,38,39,40)/t13-,16+,17+,18+,21+/m1/s1
InChIKeyOYMJCIOTJSKMRH-BEACGEKWSA-N
XLogP-0.57
TPSA257.76 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 5-0.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid (CID 56675167) is (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is OYMJCIOTJSKMRH-BEACGEKWSA-N. The full InChI is InChI=1S/C25H35N4O12P/c1-3-13(2)21(25(36)37)29-23(34)16-8-10-19(30)26-18(12-14-4-6-15(7-5-14)41-42(38,39)40)24(35)28-17(22(33)27-16)9-11-20(31)32/h4-7,13,16-18,21H,3,8-12H2,1-2H3,(H,26,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)(H2,38,39,40)/t13-,16+,17+,18+,21+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 614.55 g/mol, XLogP of -0.57, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S,5S,8S)-5-(2-carboxyethyl)-3,6,11-trioxo-2-[(4-phosphonooxyphenyl)methyl]-1,4,7-triazacycloundecane-8-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 56675167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).