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

C26H32N4O8 — CID 11880089

IUPAC(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-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(=O)Nc3ccc(C(C)=O)cc3)C2)C(N)=O)cc1
InChIInChI=1S/C26H32N4O8/c1-14(31)16-5-7-17(8-6-16)28-25(36)30-20-12-26(37,13-21(32)22(20)33)24(35)29-19(23(27)34)11-15-3-9-18(38-2)10-4-15/h3-10,19-22,32-33,37H,11-13H2,1-2H3,(H2,27,34)(H,29,35)(H2,28,30,36)/t19-,20-,21+,22+,26-/m0/s1
InChIKeyOVAYEHUEEHWTIR-JUHADAAFSA-N
MW528.56 g/mol
LogP-0.15
Rot. Bonds9

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

(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 11880089) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID11880089
Molecular FormulaC26H32N4O8
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Name(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-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(=O)Nc3ccc(C(C)=O)cc3)C2)C(N)=O)cc1
InChIInChI=1S/C26H32N4O8/c1-14(31)16-5-7-17(8-6-16)28-25(36)30-20-12-26(37,13-21(32)22(20)33)24(35)29-19(23(27)34)11-15-3-9-18(38-2)10-4-15/h3-10,19-22,32-33,37H,11-13H2,1-2H3,(H2,27,34)(H,29,35)(H2,28,30,36)/t19-,20-,21+,22+,26-/m0/s1
InChIKeyOVAYEHUEEHWTIR-JUHADAAFSA-N
XLogP-0.15
TPSA200.31 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 5-0.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-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,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 11880089) is (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-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(=O)Nc3ccc(C(C)=O)cc3)C2)C(N)=O)cc1.
What is the InChIKey of (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is OVAYEHUEEHWTIR-JUHADAAFSA-N. The full InChI is InChI=1S/C26H32N4O8/c1-14(31)16-5-7-17(8-6-16)28-25(36)30-20-12-26(37,13-21(32)22(20)33)24(35)29-19(23(27)34)11-15-3-9-18(38-2)10-4-15/h3-10,19-22,32-33,37H,11-13H2,1-2H3,(H2,27,34)(H,29,35)(H2,28,30,36)/t19-,20-,21+,22+,26-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 528.56 g/mol, XLogP of -0.15, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 11880089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).