(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide

C19H27N3O7 — CID 162914109

IUPAC(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](NC(C)=O)C2)C(N)=O)cc1
InChIInChI=1S/C19H27N3O7/c1-10(23)21-14-8-19(28,9-15(24)16(14)25)18(27)22-13(17(20)26)7-11-3-5-12(29-2)6-4-11/h3-6,13-16,24-25,28H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,27)/t13-,14+,15+,16+,19-/m0/s1
InChIKeyIRSWYQVPCMHTQR-MEXWJNSZSA-N
MW409.44 g/mol
LogP-2.04
Rot. Bonds7

About (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide

(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 162914109) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID162914109
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](NC(C)=O)C2)C(N)=O)cc1
InChIInChI=1S/C19H27N3O7/c1-10(23)21-14-8-19(28,9-15(24)16(14)25)18(27)22-13(17(20)26)7-11-3-5-12(29-2)6-4-11/h3-6,13-16,24-25,28H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,27)/t13-,14+,15+,16+,19-/m0/s1
InChIKeyIRSWYQVPCMHTQR-MEXWJNSZSA-N
XLogP-2.04
TPSA171.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 162914109) is (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is COc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](NC(C)=O)C2)C(N)=O)cc1.
What is the InChIKey of (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is IRSWYQVPCMHTQR-MEXWJNSZSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-10(23)21-14-8-19(28,9-15(24)16(14)25)18(27)22-13(17(20)26)7-11-3-5-12(29-2)6-4-11/h3-6,13-16,24-25,28H,7-9H2,1-2H3,(H2,20,26)(H,21,23)(H,22,27)/t13-,14+,15+,16+,19-/m0/s1.
What are the key properties of (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 409.44 g/mol, XLogP of -2.04, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 162914109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).