(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C40H47N11O19 — CID 135618522

IUPAC(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CN(C=O)c3ccc(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)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C40H47N11O19/c41-40-49-32-31(34(60)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(59)48-25(39(69)70)8-13-29(56)46-23(37(65)66)6-11-27(54)44-21(35(61)62)5-10-26(53)45-22(36(63)64)7-12-28(55)47-24(38(67)68)9-14-30(57)58/h1-4,15,17,21-25H,5-14,16H2,(H,44,54)(H,45,53)(H,46,56)(H,47,55)(H,48,59)(H,57,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,41,42,49,50,60)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyAIQOHUVZTIREKD-KEOOTSPTSA-N
MW985.87 g/mol
LogP-3.10
Rot. Bonds30

About (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 135618522) has the molecular formula C40H47N11O19 and a molecular weight of 985.87 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID135618522
Molecular FormulaC40H47N11O19
Molecular Weight985.87 g/mol
Exact Mass985.30
IUPAC Name(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CN(C=O)c3ccc(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)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C40H47N11O19/c41-40-49-32-31(34(60)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(59)48-25(39(69)70)8-13-29(56)46-23(37(65)66)6-11-27(54)44-21(35(61)62)5-10-26(53)45-22(36(63)64)7-12-28(55)47-24(38(67)68)9-14-30(57)58/h1-4,15,17,21-25H,5-14,16H2,(H,44,54)(H,45,53)(H,46,56)(H,47,55)(H,48,59)(H,57,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,41,42,49,50,60)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyAIQOHUVZTIREKD-KEOOTSPTSA-N
XLogP-3.10
TPSA487.16 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.87
LogP ≤ 5-3.10
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 135618522) is (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is Nc1nc2ncc(CN(C=O)c3ccc(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)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is AIQOHUVZTIREKD-KEOOTSPTSA-N. The full InChI is InChI=1S/C40H47N11O19/c41-40-49-32-31(34(60)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(59)48-25(39(69)70)8-13-29(56)46-23(37(65)66)6-11-27(54)44-21(35(61)62)5-10-26(53)45-22(36(63)64)7-12-28(55)47-24(38(67)68)9-14-30(57)58/h1-4,15,17,21-25H,5-14,16H2,(H,44,54)(H,45,53)(H,46,56)(H,47,55)(H,48,59)(H,57,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,41,42,49,50,60)/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 985.87 g/mol, XLogP of -3.10, 30 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 135618522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).