(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid

C35H43N11O6 — CID 164741130

IUPAC(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1
InChIInChI=1S/C35H43N11O6/c1-18(2)26(36)33(50)41-19(3)30(47)43-23-14-11-21(12-15-23)31(48)39-16-4-5-25(34(51)52)44-32(49)22-9-6-20(7-10-22)8-13-24-17-40-29-27(42-24)28(37)45-35(38)46-29/h6-7,9-12,14-15,17-19,25-26H,4-5,8,13,16,36H2,1-3H3,(H,39,48)(H,41,50)(H,43,47)(H,44,49)(H,51,52)(H4,37,38,40,45,46)/t19-,25-,26-/m0/s1
InChIKeyDIPBFAVYIREACK-CNVLFFCLSA-N
MW713.80 g/mol
LogP1.19
Rot. Bonds16

About (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid

(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid (PubChem CID 164741130) has the molecular formula C35H43N11O6 and a molecular weight of 713.80 g/mol. Its IUPAC name is (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid
PubChem CID164741130
Molecular FormulaC35H43N11O6
Molecular Weight713.80 g/mol
Exact Mass713.34
IUPAC Name(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1
InChIInChI=1S/C35H43N11O6/c1-18(2)26(36)33(50)41-19(3)30(47)43-23-14-11-21(12-15-23)31(48)39-16-4-5-25(34(51)52)44-32(49)22-9-6-20(7-10-22)8-13-24-17-40-29-27(42-24)28(37)45-35(38)46-29/h6-7,9-12,14-15,17-19,25-26H,4-5,8,13,16,36H2,1-3H3,(H,39,48)(H,41,50)(H,43,47)(H,44,49)(H,51,52)(H4,37,38,40,45,46)/t19-,25-,26-/m0/s1
InChIKeyDIPBFAVYIREACK-CNVLFFCLSA-N
XLogP1.19
TPSA283.32 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 51.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
CID 166938204
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid
CID 166938064
2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid
CID 168967254
5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid
CID 175433003
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 167023354
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid
CID 164741161
5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid
CID 70684717
(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741043
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane
CID 164952613
2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 15487579

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid (CID 164741130) is (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid?
The InChIKey is DIPBFAVYIREACK-CNVLFFCLSA-N. The full InChI is InChI=1S/C35H43N11O6/c1-18(2)26(36)33(50)41-19(3)30(47)43-23-14-11-21(12-15-23)31(48)39-16-4-5-25(34(51)52)44-32(49)22-9-6-20(7-10-22)8-13-24-17-40-29-27(42-24)28(37)45-35(38)46-29/h6-7,9-12,14-15,17-19,25-26H,4-5,8,13,16,36H2,1-3H3,(H,39,48)(H,41,50)(H,43,47)(H,44,49)(H,51,52)(H4,37,38,40,45,46)/t19-,25-,26-/m0/s1.
What are the key properties of (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid?
(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid has a molecular weight of 713.80 g/mol, XLogP of 1.19, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 164741130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).