(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C22H35N5O5 — CID 162653587

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccncc1)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C22H35N5O5/c1-6-13(4)18(21(30)25-14(5)22(31)32)27-20(29)17(12(2)3)26-19(28)16(23)11-15-7-9-24-10-8-15/h7-10,12-14,16-18H,6,11,23H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32)/t13-,14-,16-,17-,18-/m0/s1
InChIKeyBQZNHVSMGTUETL-IAVJCBSLSA-N
MW449.55 g/mol
LogP0.21
Rot. Bonds12

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 162653587) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID162653587
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccncc1)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C22H35N5O5/c1-6-13(4)18(21(30)25-14(5)22(31)32)27-20(29)17(12(2)3)26-19(28)16(23)11-15-7-9-24-10-8-15/h7-10,12-14,16-18H,6,11,23H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32)/t13-,14-,16-,17-,18-/m0/s1
InChIKeyBQZNHVSMGTUETL-IAVJCBSLSA-N
XLogP0.21
TPSA163.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 162653587) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccncc1)C(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is BQZNHVSMGTUETL-IAVJCBSLSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-6-13(4)18(21(30)25-14(5)22(31)32)27-20(29)17(12(2)3)26-19(28)16(23)11-15-7-9-24-10-8-15/h7-10,12-14,16-18H,6,11,23H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32)/t13-,14-,16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 449.55 g/mol, XLogP of 0.21, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 162653587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).