(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid

C26H36N6O9 — CID 154986987

IUPAC(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid
SMILESC[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)O)C(N)=O
InChIInChI=1S/C26H36N6O9/c1-16(30-21(34)10-8-17-6-2-4-14-28-17)25(39)32-18(24(27)38)9-11-22(35)31-19(26(40)41)7-3-5-15-29-20(33)12-13-23(36)37/h2,4,6,8,10,14,16,18-19H,3,5,7,9,11-13,15H2,1H3,(H2,27,38)(H,29,33)(H,30,34)(H,31,35)(H,32,39)(H,36,37)(H,40,41)/b10-8+/t16-,18+,19-/m0/s1
InChIKeyIXBLAZXBIXQJMH-PBRMNZKCSA-N
MW576.61 g/mol
LogP-0.93
Rot. Bonds19

About (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid

(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid (PubChem CID 154986987) has the molecular formula C26H36N6O9 and a molecular weight of 576.61 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid
PubChem CID154986987
Molecular FormulaC26H36N6O9
Molecular Weight576.61 g/mol
Exact Mass576.25
IUPAC Name(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid
SMILESC[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)O)C(N)=O
InChIInChI=1S/C26H36N6O9/c1-16(30-21(34)10-8-17-6-2-4-14-28-17)25(39)32-18(24(27)38)9-11-22(35)31-19(26(40)41)7-3-5-15-29-20(33)12-13-23(36)37/h2,4,6,8,10,14,16,18-19H,3,5,7,9,11-13,15H2,1H3,(H2,27,38)(H,29,33)(H,30,34)(H,31,35)(H,32,39)(H,36,37)(H,40,41)/b10-8+/t16-,18+,19-/m0/s1
InChIKeyIXBLAZXBIXQJMH-PBRMNZKCSA-N
XLogP-0.93
TPSA246.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 5-0.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid (CID 154986987) is (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid is C[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)O)C(N)=O.
What is the InChIKey of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid?
The InChIKey is IXBLAZXBIXQJMH-PBRMNZKCSA-N. The full InChI is InChI=1S/C26H36N6O9/c1-16(30-21(34)10-8-17-6-2-4-14-28-17)25(39)32-18(24(27)38)9-11-22(35)31-19(26(40)41)7-3-5-15-29-20(33)12-13-23(36)37/h2,4,6,8,10,14,16,18-19H,3,5,7,9,11-13,15H2,1H3,(H2,27,38)(H,29,33)(H,30,34)(H,31,35)(H,32,39)(H,36,37)(H,40,41)/b10-8+/t16-,18+,19-/m0/s1.
What are the key properties of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid?
(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid has a molecular weight of 576.61 g/mol, XLogP of -0.93, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid is sourced from PubChem (CID 154986987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).