(Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide

C27H38N6O3 — CID 144993150

IUPAC(Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide
SMILESN/C(=C\N(N)CCCCn1ccc(NC(=O)Cc2ccccc2)cc1=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C27H38N6O3/c28-24(27(36)30-19-22-11-5-2-6-12-22)20-33(29)15-8-7-14-32-16-13-23(18-26(32)35)31-25(34)17-21-9-3-1-4-10-21/h1,3-4,9-10,13,16,18,20,22H,2,5-8,11-12,14-15,17,19,28-29H2,(H,30,36)(H,31,34)/b24-20-
InChIKeyDUVAAMZDNLLQSB-GFMRDNFCSA-N
MW494.64 g/mol
LogP2.48
Rot. Bonds12

About (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide

(Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide (PubChem CID 144993150) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide
PubChem CID144993150
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name(Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide
SMILESN/C(=C\N(N)CCCCn1ccc(NC(=O)Cc2ccccc2)cc1=O)C(=O)NCC1CCCCC1
InChIInChI=1S/C27H38N6O3/c28-24(27(36)30-19-22-11-5-2-6-12-22)20-33(29)15-8-7-14-32-16-13-23(18-26(32)35)31-25(34)17-21-9-3-1-4-10-21/h1,3-4,9-10,13,16,18,20,22H,2,5-8,11-12,14-15,17,19,28-29H2,(H,30,36)(H,31,34)/b24-20-
InChIKeyDUVAAMZDNLLQSB-GFMRDNFCSA-N
XLogP2.48
TPSA135.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

(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
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-phenylacetate
CID 55319435
N-cyclohexyl-2-(dimethylamino)-5-[(2-phenylacetyl)amino]benzamide
CID 42747229
N-cyclopentyloxy-2-phenylacetamide
CID 83202949
N-[6-[4-[4-(cyclohexylcarbamoylamino)-2-oxopyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 118622192
1,1-dibenzyl-3-(cyclohexylmethyl)urea
CID 108902903
N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(fluoromethoxy)phenyl]acetamide
CID 118632149
N-(cyclohexylmethyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 43071662
N-[4-(cyclopentylmethylamino)phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 56533856
2-[(E)-[amino-(2-phenylmethoxyphenyl)methylidene]amino]oxy-N-(cyclohexylmethyl)acetamide
CID 56503994
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide (CID 144993150) is (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide is N/C(=C\N(N)CCCCn1ccc(NC(=O)Cc2ccccc2)cc1=O)C(=O)NCC1CCCCC1.
What is the InChIKey of (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide?
The InChIKey is DUVAAMZDNLLQSB-GFMRDNFCSA-N. The full InChI is InChI=1S/C27H38N6O3/c28-24(27(36)30-19-22-11-5-2-6-12-22)20-33(29)15-8-7-14-32-16-13-23(18-26(32)35)31-25(34)17-21-9-3-1-4-10-21/h1,3-4,9-10,13,16,18,20,22H,2,5-8,11-12,14-15,17,19,28-29H2,(H,30,36)(H,31,34)/b24-20-.
What are the key properties of (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide?
(Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide has a molecular weight of 494.64 g/mol, XLogP of 2.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide is sourced from PubChem (CID 144993150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).