(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide

C25H32N4O7 — CID 11882569

IUPAC(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc3ccc(C)cc3)C2)C(N)=O)cc1
InChIInChI=1S/C25H32N4O7/c1-14-3-7-16(8-4-14)27-24(34)29-19-12-25(35,13-20(30)21(19)31)23(33)28-18(22(26)32)11-15-5-9-17(36-2)10-6-15/h3-10,18-21,30-31,35H,11-13H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t18-,19-,20+,21+,25-/m0/s1
InChIKeyZSBZJMAHKZJPSX-JJQOCIJLSA-N
MW500.55 g/mol
LogP-0.05
Rot. Bonds8

About (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide

(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 11882569) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
PubChem CID11882569
Molecular FormulaC25H32N4O7
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc3ccc(C)cc3)C2)C(N)=O)cc1
InChIInChI=1S/C25H32N4O7/c1-14-3-7-16(8-4-14)27-24(34)29-19-12-25(35,13-20(30)21(19)31)23(33)28-18(22(26)32)11-15-5-9-17(36-2)10-6-15/h3-10,18-21,30-31,35H,11-13H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t18-,19-,20+,21+,25-/m0/s1
InChIKeyZSBZJMAHKZJPSX-JJQOCIJLSA-N
XLogP-0.05
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 5-0.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (CID 11882569) is (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is COc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc3ccc(C)cc3)C2)C(N)=O)cc1.
What is the InChIKey of (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is ZSBZJMAHKZJPSX-JJQOCIJLSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-14-3-7-16(8-4-14)27-24(34)29-19-12-25(35,13-20(30)21(19)31)23(33)28-18(22(26)32)11-15-5-9-17(36-2)10-6-15/h3-10,18-21,30-31,35H,11-13H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t18-,19-,20+,21+,25-/m0/s1.
What are the key properties of (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 500.55 g/mol, XLogP of -0.05, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 11882569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).