(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate

C24H27N8O9-3 — CID 136630922

IUPAC(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate
SMILESNc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2
InChIInChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3/t13-,14-,15-/m0/s1
InChIKeyZAOGJXDWOQXFBW-KKUMJFAQSA-K
MW571.53 g/mol
LogP-4.94
Rot. Bonds14

About (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate

(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate (PubChem CID 136630922) has the molecular formula C24H27N8O9-3 and a molecular weight of 571.53 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate
PubChem CID136630922
Molecular FormulaC24H27N8O9-3
Molecular Weight571.53 g/mol
Exact Mass571.19
IUPAC Name(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate
SMILESNc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2
InChIInChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3/t13-,14-,15-/m0/s1
InChIKeyZAOGJXDWOQXFBW-KKUMJFAQSA-K
XLogP-4.94
TPSA286.45 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 5-4.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 158386411
calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 173290158
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136756518
(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;triphenylphosphane
CID 174813621
(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 137234713
(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;methanesulfonic acid
CID 161028359
lithium;(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;hydride;N-propan-2-ylpropan-2-amine
CID 174802215
(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 174800687
4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoate
CID 135926603
calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride
CID 175061991
(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyloxy-5-oxopentanoic acid
CID 137208346
bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine
CID 174803409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate (CID 136630922) is (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate is Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2.
What is the InChIKey of (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate?
The InChIKey is ZAOGJXDWOQXFBW-KKUMJFAQSA-K. The full InChI is InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate?
(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate has a molecular weight of 571.53 g/mol, XLogP of -4.94, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate is sourced from PubChem (CID 136630922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).