(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

C31H33N9O8 — CID 165430646

IUPAC(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=O)OCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/m0/s1
InChIKeyQOJLCYQYXRRJPT-SFTDATJTSA-N
MW659.66 g/mol
LogP0.03
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 165430646) has the molecular formula C31H33N9O8 and a molecular weight of 659.66 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]-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID165430646
Molecular FormulaC31H33N9O8
Molecular Weight659.66 g/mol
Exact Mass659.25
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=O)OCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/m0/s1
InChIKeyQOJLCYQYXRRJPT-SFTDATJTSA-N
XLogP0.03
TPSA260.48 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 50.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic 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]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 165430646) is (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic 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]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid is Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=O)OCc3ccccc3)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]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is QOJLCYQYXRRJPT-SFTDATJTSA-N. The full InChI is InChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/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]-5-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 659.66 g/mol, XLogP of 0.03, 15 rotatable bonds, 7 hydrogen bond donors, and 11 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]-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 165430646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).