(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

C35H43N11O14 — CID 102026478

IUPAC(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
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C35H43N11O14/c1-46(15-17-14-38-29-27(39-17)28(36)44-35(37)45-29)18-4-2-16(3-5-18)30(55)40-19(6-10-23(47)48)31(56)41-20(7-11-24(49)50)32(57)42-21(8-12-25(51)52)33(58)43-22(34(59)60)9-13-26(53)54/h2-5,14,19-22H,6-13,15H2,1H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,59,60)(H4,36,37,38,44,45)/t19-,20-,21-,22-/m0/s1
InChIKeyIAJYNELJYXSXBD-CMOCDZPBSA-N
MW841.79 g/mol
LogP-1.68
Rot. Bonds24

About (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

(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 (PubChem CID 102026478) has the molecular formula C35H43N11O14 and a molecular weight of 841.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102026478
Molecular FormulaC35H43N11O14
Molecular Weight841.79 g/mol
Exact Mass841.30
IUPAC Name(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
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C35H43N11O14/c1-46(15-17-14-38-29-27(39-17)28(36)44-35(37)45-29)18-4-2-16(3-5-18)30(55)40-19(6-10-23(47)48)31(56)41-20(7-11-24(49)50)32(57)42-21(8-12-25(51)52)33(58)43-22(34(59)60)9-13-26(53)54/h2-5,14,19-22H,6-13,15H2,1H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,59,60)(H4,36,37,38,44,45)/t19-,20-,21-,22-/m0/s1
InChIKeyIAJYNELJYXSXBD-CMOCDZPBSA-N
XLogP-1.68
TPSA409.74 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.79
LogP ≤ 5-1.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Related Compounds

(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
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
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
(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]decanedioic acid
CID 14058547
(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 163598298
2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
CID 10677192
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
(4S)-5-(6-aminohexylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 10078147
2-amino-4-fluoropentanedioic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 87132085
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 58596737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is IAJYNELJYXSXBD-CMOCDZPBSA-N. The full InChI is InChI=1S/C35H43N11O14/c1-46(15-17-14-38-29-27(39-17)28(36)44-35(37)45-29)18-4-2-16(3-5-18)30(55)40-19(6-10-23(47)48)31(56)41-20(7-11-24(49)50)32(57)42-21(8-12-25(51)52)33(58)43-22(34(59)60)9-13-26(53)54/h2-5,14,19-22H,6-13,15H2,1H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,59,60)(H4,36,37,38,44,45)/t19-,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 841.79 g/mol, XLogP of -1.68, 24 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102026478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).