(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate

C40H44N12O17-6 — CID 134820024

IUPAC(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C40H50N12O17/c1-52(17-19-16-43-33-31(44-19)32(41)50-40(42)51-33)20-4-2-18(3-5-20)34(59)49-25(39(68)69)9-14-29(56)47-23(37(64)65)7-12-27(54)45-21(35(60)61)6-11-26(53)46-22(36(62)63)8-13-28(55)48-24(38(66)67)10-15-30(57)58/h2-5,16,21-25H,6-15,17H2,1H3,(H,45,54)(H,46,53)(H,47,56)(H,48,55)(H,49,59)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,43,50,51)/p-6/t21-,22-,23-,24-,25-/m0/s1
InChIKeySZLWAWGNNSPTLK-KEOOTSPTSA-H
MW964.86 g/mol
LogP-10.34
Rot. Bonds29

About (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate

(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate (PubChem CID 134820024) has the molecular formula C40H44N12O17-6 and a molecular weight of 964.86 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate
PubChem CID134820024
Molecular FormulaC40H44N12O17-6
Molecular Weight964.86 g/mol
Exact Mass964.30
IUPAC Name(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1
InChIInChI=1S/C40H50N12O17/c1-52(17-19-16-43-33-31(44-19)32(41)50-40(42)51-33)20-4-2-18(3-5-20)34(59)49-25(39(68)69)9-14-29(56)47-23(37(64)65)7-12-27(54)45-21(35(60)61)6-11-26(53)46-22(36(62)63)8-13-28(55)48-24(38(66)67)10-15-30(57)58/h2-5,16,21-25H,6-15,17H2,1H3,(H,45,54)(H,46,53)(H,47,56)(H,48,55)(H,49,59)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,43,50,51)/p-6/t21-,22-,23-,24-,25-/m0/s1
InChIKeySZLWAWGNNSPTLK-KEOOTSPTSA-H
XLogP-10.34
TPSA493.12 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.86
LogP ≤ 5-10.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

sodium (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 90675126
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
CID 10677192
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 58886708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate (CID 134820024) is (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate?
The InChIKey is SZLWAWGNNSPTLK-KEOOTSPTSA-H. The full InChI is InChI=1S/C40H50N12O17/c1-52(17-19-16-43-33-31(44-19)32(41)50-40(42)51-33)20-4-2-18(3-5-20)34(59)49-25(39(68)69)9-14-29(56)47-23(37(64)65)7-12-27(54)45-21(35(60)61)6-11-26(53)46-22(36(62)63)8-13-28(55)48-24(38(66)67)10-15-30(57)58/h2-5,16,21-25H,6-15,17H2,1H3,(H,45,54)(H,46,53)(H,47,56)(H,48,55)(H,49,59)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,43,50,51)/p-6/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate?
(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate has a molecular weight of 964.86 g/mol, XLogP of -10.34, 29 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate is sourced from PubChem (CID 134820024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).