(2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid

C28H41N5O6 — CID 91238295

IUPAC(2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid
SMILESN[C@@H](CC1CCCCC1)C(=O)NCC(=O)NCC(=O)N(C(=O)c1ccccn1)[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C28H41N5O6/c29-21(15-19-9-3-1-4-10-19)26(36)32-17-24(34)31-18-25(35)33(27(37)22-13-7-8-14-30-22)23(28(38)39)16-20-11-5-2-6-12-20/h7-8,13-14,19-21,23H,1-6,9-12,15-18,29H2,(H,31,34)(H,32,36)(H,38,39)/t21-,23-/m0/s1
InChIKeyRUFRDAYXKODVQE-GMAHTHKFSA-N
MW543.67 g/mol
LogP2.00
Rot. Bonds12

About (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid

(2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid (PubChem CID 91238295) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid
PubChem CID91238295
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Name(2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid
SMILESN[C@@H](CC1CCCCC1)C(=O)NCC(=O)NCC(=O)N(C(=O)c1ccccn1)[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C28H41N5O6/c29-21(15-19-9-3-1-4-10-19)26(36)32-17-24(34)31-18-25(35)33(27(37)22-13-7-8-14-30-22)23(28(38)39)16-20-11-5-2-6-12-20/h7-8,13-14,19-21,23H,1-6,9-12,15-18,29H2,(H,31,34)(H,32,36)(H,38,39)/t21-,23-/m0/s1
InChIKeyRUFRDAYXKODVQE-GMAHTHKFSA-N
XLogP2.00
TPSA171.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid (CID 91238295) is (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid is N[C@@H](CC1CCCCC1)C(=O)NCC(=O)NCC(=O)N(C(=O)c1ccccn1)[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid?
The InChIKey is RUFRDAYXKODVQE-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H41N5O6/c29-21(15-19-9-3-1-4-10-19)26(36)32-17-24(34)31-18-25(35)33(27(37)22-13-7-8-14-30-22)23(28(38)39)16-20-11-5-2-6-12-20/h7-8,13-14,19-21,23H,1-6,9-12,15-18,29H2,(H,31,34)(H,32,36)(H,38,39)/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid?
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid has a molecular weight of 543.67 g/mol, XLogP of 2.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]-(pyridine-2-carbonyl)amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 91238295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).