N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide

C27H35FN6O5 — CID 3354734

IUPACN-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide
SMILESCNC(C)C(=O)N1CCC(NC(=O)Nc2cccc(F)c2)CC1C(=O)NC(Cc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C27H35FN6O5/c1-16(30-2)26(37)34-12-11-20(32-27(38)31-19-6-4-5-18(28)14-19)15-23(34)25(36)33-22(24(29)35)13-17-7-9-21(39-3)10-8-17/h4-10,14,16,20,22-23,30H,11-13,15H2,1-3H3,(H2,29,35)(H,33,36)(H2,31,32,38)
InChIKeyOZUWTDODOZLCNO-UHFFFAOYSA-N
MW542.61 g/mol
LogP1.14
Rot. Bonds10

About N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide

N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide (PubChem CID 3354734) has the molecular formula C27H35FN6O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide
PubChem CID3354734
Molecular FormulaC27H35FN6O5
Molecular Weight542.61 g/mol
Exact Mass542.27
IUPAC NameN-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide
SMILESCNC(C)C(=O)N1CCC(NC(=O)Nc2cccc(F)c2)CC1C(=O)NC(Cc1ccc(OC)cc1)C(N)=O
InChIInChI=1S/C27H35FN6O5/c1-16(30-2)26(37)34-12-11-20(32-27(38)31-19-6-4-5-18(28)14-19)15-23(34)25(36)33-22(24(29)35)13-17-7-9-21(39-3)10-8-17/h4-10,14,16,20,22-23,30H,11-13,15H2,1-3H3,(H2,29,35)(H,33,36)(H2,31,32,38)
InChIKeyOZUWTDODOZLCNO-UHFFFAOYSA-N
XLogP1.14
TPSA154.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide?
The IUPAC name of N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide (CID 3354734) is N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide is CNC(C)C(=O)N1CCC(NC(=O)Nc2cccc(F)c2)CC1C(=O)NC(Cc1ccc(OC)cc1)C(N)=O.
What is the InChIKey of N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide?
The InChIKey is OZUWTDODOZLCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O5/c1-16(30-2)26(37)34-12-11-20(32-27(38)31-19-6-4-5-18(28)14-19)15-23(34)25(36)33-22(24(29)35)13-17-7-9-21(39-3)10-8-17/h4-10,14,16,20,22-23,30H,11-13,15H2,1-3H3,(H2,29,35)(H,33,36)(H2,31,32,38).
What are the key properties of N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide?
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 1.14, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 3354734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).