(2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)

C29H32N11O12STc — CID 137226083

IUPAC(2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)NC[C@H](N)C(=O)[N-][C@@H](CC(=O)O)C(=O)[N-][C@@H](C[S-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=[Tc+3]
InChIInChI=1S/C29H35N11O11S.O.Tc/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22;;/h1-4,9,15-18H,5-8,10-11,30H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;/q;;+3/p-3/t15-,16+,17-,18-;;/m0../s1
InChIKeyKBRRXXKXQGQKPD-LZVBVRJLSA-K
MW856.71 g/mol
LogP-2.16
Rot. Bonds19

About (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)

(2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+) (PubChem CID 137226083) has the molecular formula C29H32N11O12STc and a molecular weight of 856.71 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+).

Molecular Properties

Compound Name(2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)
PubChem CID137226083
Molecular FormulaC29H32N11O12STc
Molecular Weight856.71 g/mol
Exact Mass855.10
IUPAC Name(2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)NC[C@H](N)C(=O)[N-][C@@H](CC(=O)O)C(=O)[N-][C@@H](C[S-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=[Tc+3]
InChIInChI=1S/C29H35N11O11S.O.Tc/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22;;/h1-4,9,15-18H,5-8,10-11,30H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;/q;;+3/p-3/t15-,16+,17-,18-;;/m0../s1
InChIKeyKBRRXXKXQGQKPD-LZVBVRJLSA-K
XLogP-2.16
TPSA385.11 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.71
LogP ≤ 5-2.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)?
The IUPAC name of (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+) (CID 137226083) is (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+).
What is the SMILES notation for (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)?
The canonical SMILES for (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+) is Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)NC[C@H](N)C(=O)[N-][C@@H](CC(=O)O)C(=O)[N-][C@@H](C[S-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=[Tc+3].
What is the InChIKey of (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)?
The InChIKey is KBRRXXKXQGQKPD-LZVBVRJLSA-K. The full InChI is InChI=1S/C29H35N11O11S.O.Tc/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22;;/h1-4,9,15-18H,5-8,10-11,30H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;/q;;+3/p-3/t15-,16+,17-,18-;;/m0../s1.
What are the key properties of (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+)?
(2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+) has a molecular weight of 856.71 g/mol, XLogP of -2.16, 19 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-[(2S)-2-amino-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;oxotechnetium(3+) is sourced from PubChem (CID 137226083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).