N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine

C27H36N4O5 — CID 143090966

IUPACN-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine
SMILESCCC(/C=N/C)=C(/C(C)=O)c1ccc(C[C@H](NC(=O)c2c(O)cccc2O)C(N)=O)cc1.CCCN
InChIInChI=1S/C24H27N3O5.C3H9N/c1-4-16(13-26-3)21(14(2)28)17-10-8-15(9-11-17)12-18(23(25)31)27-24(32)22-19(29)6-5-7-20(22)30;1-2-3-4/h5-11,13,18,29-30H,4,12H2,1-3H3,(H2,25,31)(H,27,32);2-4H2,1H3/b21-16+,26-13+;/t18-;/m0./s1
InChIKeyYAWXRXXMRVFWNA-AFEAPUAISA-N
MW496.61 g/mol
LogP2.73
Rot. Bonds10

About N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine

N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine (PubChem CID 143090966) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine
PubChem CID143090966
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC NameN-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine
SMILESCCC(/C=N/C)=C(/C(C)=O)c1ccc(C[C@H](NC(=O)c2c(O)cccc2O)C(N)=O)cc1.CCCN
InChIInChI=1S/C24H27N3O5.C3H9N/c1-4-16(13-26-3)21(14(2)28)17-10-8-15(9-11-17)12-18(23(25)31)27-24(32)22-19(29)6-5-7-20(22)30;1-2-3-4/h5-11,13,18,29-30H,4,12H2,1-3H3,(H2,25,31)(H,27,32);2-4H2,1H3/b21-16+,26-13+;/t18-;/m0./s1
InChIKeyYAWXRXXMRVFWNA-AFEAPUAISA-N
XLogP2.73
TPSA168.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine?
The IUPAC name of N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine (CID 143090966) is N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine.
What is the SMILES notation for N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine?
The canonical SMILES for N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine is CCC(/C=N/C)=C(/C(C)=O)c1ccc(C[C@H](NC(=O)c2c(O)cccc2O)C(N)=O)cc1.CCCN.
What is the InChIKey of N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine?
The InChIKey is YAWXRXXMRVFWNA-AFEAPUAISA-N. The full InChI is InChI=1S/C24H27N3O5.C3H9N/c1-4-16(13-26-3)21(14(2)28)17-10-8-15(9-11-17)12-18(23(25)31)27-24(32)22-19(29)6-5-7-20(22)30;1-2-3-4/h5-11,13,18,29-30H,4,12H2,1-3H3,(H2,25,31)(H,27,32);2-4H2,1H3/b21-16+,26-13+;/t18-;/m0./s1.
What are the key properties of N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine?
N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine has a molecular weight of 496.61 g/mol, XLogP of 2.73, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[4-[(Z)-4-(methyliminomethyl)-2-oxohex-3-en-3-yl]phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide;propan-1-amine is sourced from PubChem (CID 143090966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).