(Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide

C26H37N7O3 — CID 144993322

IUPAC(Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN/C(=C\N(N)CCCCn1ccc(NC(=O)CC2CCCCC2)cc1=O)C(=O)NCc1cccnc1
InChIInChI=1S/C26H37N7O3/c27-23(26(36)30-18-21-9-6-11-29-17-21)19-33(28)13-5-4-12-32-14-10-22(16-25(32)35)31-24(34)15-20-7-2-1-3-8-20/h6,9-11,14,16-17,19-20H,1-5,7-8,12-13,15,18,27-28H2,(H,30,36)(H,31,34)/b23-19-
InChIKeyPZWYXZNMSNNFHF-NMWGTECJSA-N
MW495.63 g/mol
LogP2.22
Rot. Bonds12

About (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 144993322) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID144993322
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name(Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN/C(=C\N(N)CCCCn1ccc(NC(=O)CC2CCCCC2)cc1=O)C(=O)NCc1cccnc1
InChIInChI=1S/C26H37N7O3/c27-23(26(36)30-18-21-9-6-11-29-17-21)19-33(28)13-5-4-12-32-14-10-22(16-25(32)35)31-24(34)15-20-7-2-1-3-8-20/h6,9-11,14,16-17,19-20H,1-5,7-8,12-13,15,18,27-28H2,(H,30,36)(H,31,34)/b23-19-
InChIKeyPZWYXZNMSNNFHF-NMWGTECJSA-N
XLogP2.22
TPSA148.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 144993322) is (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide is N/C(=C\N(N)CCCCn1ccc(NC(=O)CC2CCCCC2)cc1=O)C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is PZWYXZNMSNNFHF-NMWGTECJSA-N. The full InChI is InChI=1S/C26H37N7O3/c27-23(26(36)30-18-21-9-6-11-29-17-21)19-33(28)13-5-4-12-32-14-10-22(16-25(32)35)31-24(34)15-20-7-2-1-3-8-20/h6,9-11,14,16-17,19-20H,1-5,7-8,12-13,15,18,27-28H2,(H,30,36)(H,31,34)/b23-19-.
What are the key properties of (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 495.63 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[4-[4-[(2-cyclohexylacetyl)amino]-2-oxo-1-pyridinyl]butyl]amino]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 144993322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).