(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C27H26N8O6 — CID 135566778

IUPAC(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1
InChIKeyANWDLDKKFUMOHP-ROUUACIJSA-N
MW558.56 g/mol
LogP-0.44
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 135566778) has the molecular formula C27H26N8O6 and a molecular weight of 558.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID135566778
Molecular FormulaC27H26N8O6
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1
InChIKeyANWDLDKKFUMOHP-ROUUACIJSA-N
XLogP-0.44
TPSA222.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 135566778) is (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ANWDLDKKFUMOHP-ROUUACIJSA-N. The full InChI is InChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 558.56 g/mol, XLogP of -0.44, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135566778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).